(3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide

C23H31N3O — CID 125120935

IUPAC(3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
SMILESC[C@@H]1C[C@@H](N(C)C(=O)C[C@H](N)c2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C23H31N3O/c1-18-15-21(13-14-26(18)17-19-9-5-3-6-10-19)25(2)23(27)16-22(24)20-11-7-4-8-12-20/h3-12,18,21-22H,13-17,24H2,1-2H3/t18-,21+,22+/m1/s1
InChIKeySIFJTXFRBYLKEX-COPCDDAFSA-N
MW365.52 g/mol
LogP3.59
Rot. Bonds6

About (3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide

(3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide (PubChem CID 125120935) has the molecular formula C23H31N3O and a molecular weight of 365.52 g/mol. Its IUPAC name is (3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
PubChem CID125120935
Molecular FormulaC23H31N3O
Molecular Weight365.52 g/mol
Exact Mass365.25
IUPAC Name(3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
SMILESC[C@@H]1C[C@@H](N(C)C(=O)C[C@H](N)c2ccccc2)CCN1Cc1ccccc1
InChIInChI=1S/C23H31N3O/c1-18-15-21(13-14-26(18)17-19-9-5-3-6-10-19)25(2)23(27)16-22(24)20-11-7-4-8-12-20/h3-12,18,21-22H,13-17,24H2,1-2H3/t18-,21+,22+/m1/s1
InChIKeySIFJTXFRBYLKEX-COPCDDAFSA-N
XLogP3.59
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methylbutanamide
CID 124604392
(2S)-2-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N,3,3-trimethylbutanamide
CID 124691163
(2S)-2-amino-N-[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide
CID 124693760
3-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N-methyl-2-phenylpropanamide;dihydrochloride
CID 119883047
N-[2-[[(2R,4R)-1-benzyl-2-methylpiperidin-4-yl]-methylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 95632729
2-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N,2-dimethylpropanamide;dihydrochloride
CID 119883039
1-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N-methylcyclopropane-1-carboxamide
CID 119883030
3-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N-methylcyclopentane-1-carboxamide;dihydrochloride
CID 119883053
3-amino-N-methyl-N-(1-methylsulfonylpiperidin-4-yl)-3-phenylpropanamide
CID 119952577
N-[(2S,4R)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-2-(2-oxopiperazin-1-yl)acetamide
CID 124693294
1-[(2S,4S)-1-benzyl-2-methylpiperidin-4-yl]-1-methyl-3-pyridin-4-ylurea
CID 95632987
5-amino-N-(1-benzyl-2-methylpiperidin-4-yl)-N,2-dimethylbenzamide
CID 120646621

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide?
The IUPAC name of (3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide (CID 125120935) is (3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide is C[C@@H]1C[C@@H](N(C)C(=O)C[C@H](N)c2ccccc2)CCN1Cc1ccccc1.
What is the InChIKey of (3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide?
The InChIKey is SIFJTXFRBYLKEX-COPCDDAFSA-N. The full InChI is InChI=1S/C23H31N3O/c1-18-15-21(13-14-26(18)17-19-9-5-3-6-10-19)25(2)23(27)16-22(24)20-11-7-4-8-12-20/h3-12,18,21-22H,13-17,24H2,1-2H3/t18-,21+,22+/m1/s1.
What are the key properties of (3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide?
(3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide has a molecular weight of 365.52 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-N-[(2R,4S)-1-benzyl-2-methylpiperidin-4-yl]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 125120935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).