tert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane

C31H52N2O4 — CID 143635764

IUPACtert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane
SMILESC=C1CCCC(C(C)OC)C1.CC.CN(CC1(c2ccccc2)CCN(C=O)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O3.C10H18O.C2H6/c1-18(2,3)24-17(23)20(4)14-19(16-8-6-5-7-9-16)10-12-21(15-22)13-11-19;1-8-5-4-6-10(7-8)9(2)11-3;1-2/h5-9,15H,10-14H2,1-4H3;9-10H,1,4-7H2,2-3H3;1-2H3
InChIKeyNXBNQYOEBLKPBY-UHFFFAOYSA-N
MW516.77 g/mol
LogP6.84
Rot. Bonds6

About tert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane

tert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane (PubChem CID 143635764) has the molecular formula C31H52N2O4 and a molecular weight of 516.77 g/mol. Its IUPAC name is tert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane.

Molecular Properties

Compound Nametert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane
PubChem CID143635764
Molecular FormulaC31H52N2O4
Molecular Weight516.77 g/mol
Exact Mass516.39
IUPAC Nametert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane
SMILESC=C1CCCC(C(C)OC)C1.CC.CN(CC1(c2ccccc2)CCN(C=O)CC1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O3.C10H18O.C2H6/c1-18(2,3)24-17(23)20(4)14-19(16-8-6-5-7-9-16)10-12-21(15-22)13-11-19;1-8-5-4-6-10(7-8)9(2)11-3;1-2/h5-9,15H,10-14H2,1-4H3;9-10H,1,4-7H2,2-3H3;1-2H3
InChIKeyNXBNQYOEBLKPBY-UHFFFAOYSA-N
XLogP6.84
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.77
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(1-formyl-4-phenylpiperidin-4-yl)-3-methylbutanoic acid
CID 143635783
tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate
CID 54983204
tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 137361447
tert-butyl 4-(2-oxoethyl)-4-phenylcyclooctane-1-carboxylate
CID 163438106
tert-butyl N-(1-ethylcyclohexa-2,4-dien-1-yl)-N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]carbamate
CID 70033516
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
CID 141276838
tert-butyl N-[[(3R)-1-benzoylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 94806593
tert-butyl 4-(1-methoxyethyl)piperidine-1-carboxylate;propane
CID 155573661
tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
tert-butyl N-[[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-4-phenylpiperidin-4-yl]methyl]-N-(2-phenylethyl)carbamate
CID 20607379
tert-butyl 3-[amino(phenyl)methyl]piperidine-1-carboxylate
CID 102537949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane?
The IUPAC name of tert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane (CID 143635764) is tert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane.
What is the SMILES notation for tert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane?
The canonical SMILES for tert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane is C=C1CCCC(C(C)OC)C1.CC.CN(CC1(c2ccccc2)CCN(C=O)CC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane?
The InChIKey is NXBNQYOEBLKPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3.C10H18O.C2H6/c1-18(2,3)24-17(23)20(4)14-19(16-8-6-5-7-9-16)10-12-21(15-22)13-11-19;1-8-5-4-6-10(7-8)9(2)11-3;1-2/h5-9,15H,10-14H2,1-4H3;9-10H,1,4-7H2,2-3H3;1-2H3.
What are the key properties of tert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane?
tert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane has a molecular weight of 516.77 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-formyl-4-phenylpiperidin-4-yl)methyl]-N-methylcarbamate;ethane;1-(1-methoxyethyl)-3-methylidenecyclohexane is sourced from PubChem (CID 143635764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).