1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile

C131H178FN13O — CID 161427937

IUPAC1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
SMILESCC.C[C@]1(CC#N)CCN(Cc2ccc(-c3ccccc3)cc2)C[C@H]1F.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(N3CCCCC3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(-c3ccccc3)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2-c2ccccc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2OC)CC1
InChIInChI=1S/2C24H30N2.C23H35N3.C21H23FN2.C19H28N2O.C18H26N2.C2H6/c1-23(2,3)24(19-25-4)13-15-26(16-14-24)18-20-9-8-12-22(17-20)21-10-6-5-7-11-21;1-23(2,3)24(19-25-4)14-16-26(17-15-24)18-21-12-8-9-13-22(21)20-10-6-5-7-11-20;1-22(2,3)23(19-24-4)12-16-25(17-13-23)18-20-8-10-21(11-9-20)26-14-6-5-7-15-26;1-21(11-13-23)12-14-24(16-20(21)22)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-8-6-7-9-17(16)22-5;1-17(2,3)18(15-19-4)10-12-20(13-11-18)14-16-8-6-5-7-9-16;1-2/h5-12,17H,13-16,18-19H2,1-3H3;5-13H,14-19H2,1-3H3;8-11H,5-7,12-19H2,1-3H3;2-10,20H,11-12,14-16H2,1H3;6-9H,10-15H2,1-3,5H3;5-9H,10-15H2,1-3H3;1-2H3/t;;;20-,21+;;;/m...1.../s1
InChIKeyVXPSYECIJAFFMQ-PKTDHZSHSA-N
MW1969.95 g/mol
LogP31.35
Rot. Bonds23

About 1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile

1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile (PubChem CID 161427937) has the molecular formula C131H178FN13O and a molecular weight of 1969.95 g/mol. Its IUPAC name is 1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
PubChem CID161427937
Molecular FormulaC131H178FN13O
Molecular Weight1969.95 g/mol
Exact Mass1968.43
IUPAC Name1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
SMILESCC.C[C@]1(CC#N)CCN(Cc2ccc(-c3ccccc3)cc2)C[C@H]1F.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(N3CCCCC3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(-c3ccccc3)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2-c2ccccc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2OC)CC1
InChIInChI=1S/2C24H30N2.C23H35N3.C21H23FN2.C19H28N2O.C18H26N2.C2H6/c1-23(2,3)24(19-25-4)13-15-26(16-14-24)18-20-9-8-12-22(17-20)21-10-6-5-7-11-21;1-23(2,3)24(19-25-4)14-16-26(17-15-24)18-21-12-8-9-13-22(21)20-10-6-5-7-11-20;1-22(2,3)23(19-24-4)12-16-25(17-13-23)18-20-8-10-21(11-9-20)26-14-6-5-7-15-26;1-21(11-13-23)12-14-24(16-20(21)22)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-8-6-7-9-17(16)22-5;1-17(2,3)18(15-19-4)10-12-20(13-11-18)14-16-8-6-5-7-9-16;1-2/h5-12,17H,13-16,18-19H2,1-3H3;5-13H,14-19H2,1-3H3;8-11H,5-7,12-19H2,1-3H3;2-10,20H,11-12,14-16H2,1H3;6-9H,10-15H2,1-3,5H3;5-9H,10-15H2,1-3H3;1-2H3/t;;;20-,21+;;;/m...1.../s1
InChIKeyVXPSYECIJAFFMQ-PKTDHZSHSA-N
XLogP31.35
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001969.95
LogP ≤ 531.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile with MolForge

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Related Compounds

ethane;2-[1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoro-4-methylpiperidin-4-yl]acetonitrile
CID 145394804
(3S,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)-4-propan-2-ylpiperidine;(3R,4R)-1-benzyl-3-fluoro-4-(isocyanomethyl)-4-propan-2-ylpiperidine;4-tert-butyl-1-[(3-chloro-4-phenylphenyl)methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methoxy-4-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-methyl-4-phenylphenyl)methyl]piperidine;5-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]-2-phenylbenzonitrile;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;5-[[4-(isocyanomethyl)-4-propan-2-ylpiperidin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]pyridine
CID 159531149
2-[(3S,4R)-3-fluoro-1-[(4-phenylphenyl)methyl]-4-prop-1-en-2-ylpiperidin-4-yl]acetonitrile
CID 145394506
ethane;2-[4-methyl-1-[(3-methyl-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile
CID 145395051
4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine;4-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]pyridine
CID 159340246
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306
2-[4-tert-butyl-1-[[4-(4-ethylphenyl)-3-hydroxyphenyl]methyl]-3-fluoropiperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-5-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[(2-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(4-fluoro-6-phenyl-3-pyridinyl)methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-3-fluoro-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile;2-[4-tert-butyl-1-[(2-hydroxy-4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile;2-[3-fluoro-1-[(3-hydroxy-4-phenylphenyl)methyl]-4-propan-2-ylpiperidin-4-yl]acetonitrile;2-[4-propan-2-yl-1-[[4-(triazol-2-yl)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 160982893
1-[(2-bromophenyl)methyl]-4-tert-butyl-4-(isocyanomethyl)piperidine;N-[3-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;N-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]methanesulfonamide;4-tert-butyl-4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 157334800
1-[(2-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1351397
4-tert-butyl-4-(isocyanomethyl)-1-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]piperidine
CID 159123488
1-[(4-fluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 2874958
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile?
The IUPAC name of 1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile (CID 161427937) is 1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile is CC.C[C@]1(CC#N)CCN(Cc2ccc(-c3ccccc3)cc2)C[C@H]1F.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc(N3CCCCC3)cc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2cccc(-c3ccccc3)c2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2-c2ccccc2)CC1.[C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccccc2OC)CC1.
What is the InChIKey of 1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile?
The InChIKey is VXPSYECIJAFFMQ-PKTDHZSHSA-N. The full InChI is InChI=1S/2C24H30N2.C23H35N3.C21H23FN2.C19H28N2O.C18H26N2.C2H6/c1-23(2,3)24(19-25-4)13-15-26(16-14-24)18-20-9-8-12-22(17-20)21-10-6-5-7-11-21;1-23(2,3)24(19-25-4)14-16-26(17-15-24)18-21-12-8-9-13-22(21)20-10-6-5-7-11-20;1-22(2,3)23(19-24-4)12-16-25(17-13-23)18-20-8-10-21(11-9-20)26-14-6-5-7-15-26;1-21(11-13-23)12-14-24(16-20(21)22)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18;1-18(2,3)19(15-20-4)10-12-21(13-11-19)14-16-8-6-7-9-17(16)22-5;1-17(2,3)18(15-19-4)10-12-20(13-11-18)14-16-8-6-5-7-9-16;1-2/h5-12,17H,13-16,18-19H2,1-3H3;5-13H,14-19H2,1-3H3;8-11H,5-7,12-19H2,1-3H3;2-10,20H,11-12,14-16H2,1H3;6-9H,10-15H2,1-3,5H3;5-9H,10-15H2,1-3H3;1-2H3/t;;;20-,21+;;;/m...1.../s1.
What are the key properties of 1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile?
1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile has a molecular weight of 1969.95 g/mol, XLogP of 31.35, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-tert-butyl-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-methoxyphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(2-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(3-phenylphenyl)methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[(4-piperidin-1-ylphenyl)methyl]piperidine;ethane;2-[(3S,4R)-3-fluoro-4-methyl-1-[(4-phenylphenyl)methyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 161427937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).