(2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride

C18H27Cl2N3O2 — CID 119776951

IUPAC(2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)N2CCCCC2)c(Cl)c1.Cl
InChIInChI=1S/C18H26ClN3O2.ClH/c1-12(2)10-16(20)17(23)21-13-6-7-14(15(19)11-13)18(24)22-8-4-3-5-9-22;/h6-7,11-12,16H,3-5,8-10,20H2,1-2H3,(H,21,23);1H/t16-;/m0./s1
InChIKeyLVUFKENHZHNBCW-NTISSMGPSA-N
MW388.34 g/mol
LogP3.70
Rot. Bonds5

About (2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride

(2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride (PubChem CID 119776951) has the molecular formula C18H27Cl2N3O2 and a molecular weight of 388.34 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride
PubChem CID119776951
Molecular FormulaC18H27Cl2N3O2
Molecular Weight388.34 g/mol
Exact Mass387.15
IUPAC Name(2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride
SMILESCC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)N2CCCCC2)c(Cl)c1.Cl
InChIInChI=1S/C18H26ClN3O2.ClH/c1-12(2)10-16(20)17(23)21-13-6-7-14(15(19)11-13)18(24)22-8-4-3-5-9-22;/h6-7,11-12,16H,3-5,8-10,20H2,1-2H3,(H,21,23);1H/t16-;/m0./s1
InChIKeyLVUFKENHZHNBCW-NTISSMGPSA-N
XLogP3.70
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-methylbutanamide
CID 120500534
2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-3-methylpentanamide
CID 119776940
2-amino-N-[3-chloro-4-(morpholine-4-carbonyl)phenyl]pentanamide;hydrochloride
CID 119283316
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-methylbenzamide
CID 119742691
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide;hydrochloride
CID 119717906
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-chloro-N-cyclohexyl-N-methylbenzamide
CID 119717907
1-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119776899
2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-2-phenylpropanamide;hydrochloride
CID 120591834
(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
CID 119892187
1-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 119776900
(2S)-2-amino-4-methyl-N-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]pentanamide;hydrochloride
CID 119749397
2-amino-N-[3-chloro-4-(dimethylamino)phenyl]-4-methylpentanamide
CID 54862641

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride (CID 119776951) is (2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride is CC(C)C[C@H](N)C(=O)Nc1ccc(C(=O)N2CCCCC2)c(Cl)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride?
The InChIKey is LVUFKENHZHNBCW-NTISSMGPSA-N. The full InChI is InChI=1S/C18H26ClN3O2.ClH/c1-12(2)10-16(20)17(23)21-13-6-7-14(15(19)11-13)18(24)22-8-4-3-5-9-22;/h6-7,11-12,16H,3-5,8-10,20H2,1-2H3,(H,21,23);1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride?
(2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride has a molecular weight of 388.34 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-chloro-4-(piperidine-1-carbonyl)phenyl]-4-methylpentanamide;hydrochloride is sourced from PubChem (CID 119776951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).