(2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one

C31H38N2O — CID 142240180

IUPAC(2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one
SMILESCCN(Cc1ccccc1)[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)[C@@H](C)c1ccccc1
InChIInChI=1S/C31H38N2O/c1-3-32(24-28-15-9-5-10-16-28)30(25(2)29-17-11-6-12-18-29)31(34)33-21-19-27(20-22-33)23-26-13-7-4-8-14-26/h4-18,25,27,30H,3,19-24H2,1-2H3/t25-,30-/m0/s1
InChIKeySQBFIVINGYRMQQ-QCDSWUKFSA-N
MW454.66 g/mol
LogP6.16
Rot. Bonds9

About (2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one

(2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one (PubChem CID 142240180) has the molecular formula C31H38N2O and a molecular weight of 454.66 g/mol. Its IUPAC name is (2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one
PubChem CID142240180
Molecular FormulaC31H38N2O
Molecular Weight454.66 g/mol
Exact Mass454.30
IUPAC Name(2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one
SMILESCCN(Cc1ccccc1)[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)[C@@H](C)c1ccccc1
InChIInChI=1S/C31H38N2O/c1-3-32(24-28-15-9-5-10-16-28)30(25(2)29-17-11-6-12-18-29)31(34)33-21-19-27(20-22-33)23-26-13-7-4-8-14-26/h4-18,25,27,30H,3,19-24H2,1-2H3/t25-,30-/m0/s1
InChIKeySQBFIVINGYRMQQ-QCDSWUKFSA-N
XLogP6.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.66
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one with MolForge

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Related Compounds

N-benzyl-2-(4-benzylpiperidin-1-yl)-2-oxo-N-propan-2-ylacetamide
CID 108503370
3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-1,1-diethylurea
CID 110348074
1-(4-benzylpiperidin-1-yl)-2-bromobutan-1-one
CID 25219771
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
(2S)-2-methyl-1-[4-[(4-phenylphenyl)methyl]piperidin-1-yl]butan-1-one
CID 92757331
1-(4-benzylpiperidin-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 79196158
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]-2-ethylbutanamide
CID 110348046
N-[(2R)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]benzamide
CID 94035900
ethyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]carbamate
CID 110348071
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one?
The IUPAC name of (2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one (CID 142240180) is (2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one.
What is the SMILES notation for (2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one?
The canonical SMILES for (2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one is CCN(Cc1ccccc1)[C@H](C(=O)N1CCC(Cc2ccccc2)CC1)[C@@H](C)c1ccccc1.
What is the InChIKey of (2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one?
The InChIKey is SQBFIVINGYRMQQ-QCDSWUKFSA-N. The full InChI is InChI=1S/C31H38N2O/c1-3-32(24-28-15-9-5-10-16-28)30(25(2)29-17-11-6-12-18-29)31(34)33-21-19-27(20-22-33)23-26-13-7-4-8-14-26/h4-18,25,27,30H,3,19-24H2,1-2H3/t25-,30-/m0/s1.
What are the key properties of (2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one?
(2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one has a molecular weight of 454.66 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[benzyl(ethyl)amino]-1-(4-benzylpiperidin-1-yl)-3-phenylbutan-1-one is sourced from PubChem (CID 142240180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).