(2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine

C29H36N2O — CID 15342230

IUPAC(2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine
SMILESCOc1ccccc1CN[C@H]1[C@H](C(C)C)CCN(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C29H36N2O/c1-22(2)26-18-19-31(21-23-12-6-4-7-13-23)29(24-14-8-5-9-15-24)28(26)30-20-25-16-10-11-17-27(25)32-3/h4-17,22,26,28-30H,18-21H2,1-3H3/t26-,28-,29-/m0/s1
InChIKeyVBKWOIIRAUYBBM-ZXRKZBAXSA-N
MW428.62 g/mol
LogP6.07
Rot. Bonds8

About (2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine

(2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine (PubChem CID 15342230) has the molecular formula C29H36N2O and a molecular weight of 428.62 g/mol. Its IUPAC name is (2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine.

Molecular Properties

Compound Name(2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine
PubChem CID15342230
Molecular FormulaC29H36N2O
Molecular Weight428.62 g/mol
Exact Mass428.28
IUPAC Name(2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine
SMILESCOc1ccccc1CN[C@H]1[C@H](C(C)C)CCN(Cc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C29H36N2O/c1-22(2)26-18-19-31(21-23-12-6-4-7-13-23)29(24-14-8-5-9-15-24)28(26)30-20-25-16-10-11-17-27(25)32-3/h4-17,22,26,28-30H,18-21H2,1-3H3/t26-,28-,29-/m0/s1
InChIKeyVBKWOIIRAUYBBM-ZXRKZBAXSA-N
XLogP6.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54178989
N-[(2-methoxyphenyl)methyl]-2-phenyl-1-azabicyclo[2.2.1]heptan-3-amine
CID 57312448
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
(3R,6R)-8-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[4.3.1.03,7]decan-9-amine
CID 67836114
trans-(1R,2R)-1-N,2-N-bis[(2-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 71414214
(1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine
CID 126505639
(3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine
CID 10479040
1-benzyl-N-[2-(2-methoxyphenyl)ethyl]piperidin-4-amine
CID 27267411
(2S,3R)-N-[(2-methoxyphenyl)methyl]-2-[phenyl(pyridin-3-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;dihydrochloride
CID 67918504
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
CID 112808306
N-[(2-methoxyphenyl)methyl]adamantan-2-amine
CID 784414
6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid
CID 57301973

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine?
The IUPAC name of (2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine (CID 15342230) is (2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine.
What is the SMILES notation for (2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine?
The canonical SMILES for (2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine is COc1ccccc1CN[C@H]1[C@H](C(C)C)CCN(Cc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine?
The InChIKey is VBKWOIIRAUYBBM-ZXRKZBAXSA-N. The full InChI is InChI=1S/C29H36N2O/c1-22(2)26-18-19-31(21-23-12-6-4-7-13-23)29(24-14-8-5-9-15-24)28(26)30-20-25-16-10-11-17-27(25)32-3/h4-17,22,26,28-30H,18-21H2,1-3H3/t26-,28-,29-/m0/s1.
What are the key properties of (2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine?
(2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine has a molecular weight of 428.62 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenyl-4-propan-2-ylpiperidin-3-amine is sourced from PubChem (CID 15342230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).