1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride

C20H32ClN3O2 — CID 119759325

IUPAC1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1.Cl
InChIInChI=1S/C20H31N3O2.ClH/c1-14(2)12-18(21)20(25)23-10-8-17(9-11-23)19(24)22-13-16-6-4-15(3)5-7-16;/h4-7,14,17-18H,8-13,21H2,1-3H3,(H,22,24);1H/t18-;/m0./s1
InChIKeyVXCAGRZNJIYAAX-FERBBOLQSA-N
MW381.95 g/mol
LogP2.65
Rot. Bonds6

About 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride

1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride (PubChem CID 119759325) has the molecular formula C20H32ClN3O2 and a molecular weight of 381.95 g/mol. Its IUPAC name is 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
PubChem CID119759325
Molecular FormulaC20H32ClN3O2
Molecular Weight381.95 g/mol
Exact Mass381.22
IUPAC Name1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
SMILESCc1ccc(CNC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1.Cl
InChIInChI=1S/C20H31N3O2.ClH/c1-14(2)12-18(21)20(25)23-10-8-17(9-11-23)19(24)22-13-16-6-4-15(3)5-7-16;/h4-7,14,17-18H,8-13,21H2,1-3H3,(H,22,24);1H/t18-;/m0./s1
InChIKeyVXCAGRZNJIYAAX-FERBBOLQSA-N
XLogP2.65
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-amino-4-methylpentanoyl)-N-[1-(4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 4837129
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(2S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 52994035
1-(2-amino-3-phenylpropanoyl)-N-[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 3816360
1-(1-aminocyclopropanecarbonyl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119759271
1-[(2S)-2-aminopropanoyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 119309414
1-[(2S)-2-amino-4-methylpentanoyl]-N-butylpiperidine-4-carboxamide
CID 61163601
(2R)-2-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 7093458
1-(2-aminopentanoyl)-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 119309434
1-[2-(4-aminophenyl)acetyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119759278
1-(2-aminopentanoyl)-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride
CID 119287980
1-[(2R)-2-aminopropanoyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 119287979
1-(2-amino-4-methylsulfanylbutanoyl)-N-benzylpiperidine-4-carboxamide
CID 119273087

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride?
The IUPAC name of 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride (CID 119759325) is 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride is Cc1ccc(CNC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)cc1.Cl.
What is the InChIKey of 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride?
The InChIKey is VXCAGRZNJIYAAX-FERBBOLQSA-N. The full InChI is InChI=1S/C20H31N3O2.ClH/c1-14(2)12-18(21)20(25)23-10-8-17(9-11-23)19(24)22-13-16-6-4-15(3)5-7-16;/h4-7,14,17-18H,8-13,21H2,1-3H3,(H,22,24);1H/t18-;/m0./s1.
What are the key properties of 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride?
1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride has a molecular weight of 381.95 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-4-methylpentanoyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide;hydrochloride is sourced from PubChem (CID 119759325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).