3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one

C24H32N2O2 — CID 150999414

IUPAC3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one
SMILESCOc1ccc(C(C)(C)C(C)=O)cc1C[C@@H]1CCCN(N)C1c1ccccc1
InChIInChI=1S/C24H32N2O2/c1-17(27)24(2,3)21-12-13-22(28-4)20(16-21)15-19-11-8-14-26(25)23(19)18-9-6-5-7-10-18/h5-7,9-10,12-13,16,19,23H,8,11,14-15,25H2,1-4H3/t19-,23?/m0/s1
InChIKeyLTUBWHGQNWXOHL-HSTJUUNISA-N
MW380.53 g/mol
LogP4.43
Rot. Bonds6

About 3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one

3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one (PubChem CID 150999414) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one
PubChem CID150999414
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one
SMILESCOc1ccc(C(C)(C)C(C)=O)cc1C[C@@H]1CCCN(N)C1c1ccccc1
InChIInChI=1S/C24H32N2O2/c1-17(27)24(2,3)21-12-13-22(28-4)20(16-21)15-19-11-8-14-26(25)23(19)18-9-6-5-7-10-18/h5-7,9-10,12-13,16,19,23H,8,11,14-15,25H2,1-4H3/t19-,23?/m0/s1
InChIKeyLTUBWHGQNWXOHL-HSTJUUNISA-N
XLogP4.43
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methyl]-2-phenylpiperidin-1-amine
CID 70211297
2-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;dihydrochloride
CID 172722423
(2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine
CID 70200187
2-phenyl-3-[[5-propyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-1-amine
CID 67848360
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one
CID 160723313
(2R,3R)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)piperidin-1-amine
CID 174272241
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-1-(difluoromethyl)-6-methoxy-3,4-dihydroquinolin-2-one;dihydrochloride
CID 172724889
(2S,3S)-2-phenyl-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-1-amine
CID 69239676
tert-butyl (2S,3S)-3-[[2-methoxy-5-(5,5,5-trifluoro-2-methylpent-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 70001735
1-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]piperidine-4-carboxylic acid
CID 95404988
(3S)-3-[[(2S)-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-phenylpiperidin-1-amine
CID 67585232
tert-butyl (2S,3S)-3-[[2-methoxy-5-(2-methyl-4-phenylbut-3-yn-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 70137423

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one?
The IUPAC name of 3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one (CID 150999414) is 3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one.
What is the SMILES notation for 3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one?
The canonical SMILES for 3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one is COc1ccc(C(C)(C)C(C)=O)cc1C[C@@H]1CCCN(N)C1c1ccccc1.
What is the InChIKey of 3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one?
The InChIKey is LTUBWHGQNWXOHL-HSTJUUNISA-N. The full InChI is InChI=1S/C24H32N2O2/c1-17(27)24(2,3)21-12-13-22(28-4)20(16-21)15-19-11-8-14-26(25)23(19)18-9-6-5-7-10-18/h5-7,9-10,12-13,16,19,23H,8,11,14-15,25H2,1-4H3/t19-,23?/m0/s1.
What are the key properties of 3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one?
3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one has a molecular weight of 380.53 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-4-methoxyphenyl]-3-methylbutan-2-one is sourced from PubChem (CID 150999414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).