(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide

C18H29N3O — CID 119892187

IUPAC(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cccc(N2CCCCCC2)c1
InChIInChI=1S/C18H29N3O/c1-14(2)12-17(19)18(22)20-15-8-7-9-16(13-15)21-10-5-3-4-6-11-21/h7-9,13-14,17H,3-6,10-12,19H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyBRFKAPYKGYRBME-KRWDZBQOSA-N
MW303.45 g/mol
LogP3.38
Rot. Bonds5

About (2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide

(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide (PubChem CID 119892187) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
PubChem CID119892187
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)Nc1cccc(N2CCCCCC2)c1
InChIInChI=1S/C18H29N3O/c1-14(2)12-17(19)18(22)20-15-8-7-9-16(13-15)21-10-5-3-4-6-11-21/h7-9,13-14,17H,3-6,10-12,19H2,1-2H3,(H,20,22)/t17-/m0/s1
InChIKeyBRFKAPYKGYRBME-KRWDZBQOSA-N
XLogP3.38
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 61179793
(2S)-2-amino-4-methyl-N-[1-oxo-1-(3-pyrrolidin-1-ylanilino)propan-2-yl]pentanamide
CID 119872849
2-methyl-N-(3-piperidin-1-ylphenyl)propanamide
CID 47379438
(2S)-2-amino-N-[3-[[2-(azepan-1-yl)acetyl]amino]phenyl]-4-methylpentanamide
CID 119870437
4-amino-N-[3-(azepan-1-yl)phenyl]pentanamide
CID 120565751
4-amino-2-methyl-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 80542782
(2S)-2-amino-N-(3-aminophenyl)-4-methylpentanamide
CID 110482503
5-amino-2-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 104684218
N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]cyclohexanecarboxamide;hydrochloride
CID 119814666
1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea
CID 52738068
(2S)-2-amino-4-methyl-N-(3-methylphenyl)pentanamide
CID 22691033
(2R)-2-amino-4-methyl-N-[3-(5-methyltetrazol-1-yl)phenyl]pentanamide
CID 104902927

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide (CID 119892187) is (2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)Nc1cccc(N2CCCCCC2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide?
The InChIKey is BRFKAPYKGYRBME-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O/c1-14(2)12-17(19)18(22)20-15-8-7-9-16(13-15)21-10-5-3-4-6-11-21/h7-9,13-14,17H,3-6,10-12,19H2,1-2H3,(H,20,22)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide?
(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide has a molecular weight of 303.45 g/mol, XLogP of 3.38, 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-(azepan-1-yl)phenyl]-4-methylpentanamide is sourced from PubChem (CID 119892187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).