(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide

C17H27N3O — CID 79011906

IUPAC(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide
SMILESCC(C)[C@@H](N)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C17H27N3O/c1-13(2)16(18)17(21)19-14-7-9-15(10-8-14)20-11-5-3-4-6-12-20/h7-10,13,16H,3-6,11-12,18H2,1-2H3,(H,19,21)/t16-/m1/s1
InChIKeySLOHBAZXHKKEDX-MRXNPFEDSA-N
MW289.42 g/mol
LogP2.99
Rot. Bonds4

About (2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide

(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide (PubChem CID 79011906) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide
PubChem CID79011906
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide
SMILESCC(C)[C@@H](N)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C17H27N3O/c1-13(2)16(18)17(21)19-14-7-9-15(10-8-14)20-11-5-3-4-6-12-20/h7-10,13,16H,3-6,11-12,18H2,1-2H3,(H,19,21)/t16-/m1/s1
InChIKeySLOHBAZXHKKEDX-MRXNPFEDSA-N
XLogP2.99
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide
CID 79022944
2,2-dichloro-N-(4-piperidin-1-ylphenyl)acetamide
CID 1480241
2-(4-acetamidoanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 134062601
(2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 9267789
2-amino-N-(4-pyrrolidin-1-ylphenyl)pentanamide
CID 43713003
3-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62727759
(2S)-2-amino-3-methyl-N-[4-(triazol-2-yl)phenyl]butanamide
CID 61154782
ethyl N-[1-[4-(azepan-1-yl)anilino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55650062
N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide
CID 62855929
2-bromo-N-(4-piperidin-1-ylphenyl)butanamide
CID 62856119

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide?
The IUPAC name of (2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide (CID 79011906) is (2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide is CC(C)[C@@H](N)C(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of (2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide?
The InChIKey is SLOHBAZXHKKEDX-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13(2)16(18)17(21)19-14-7-9-15(10-8-14)20-11-5-3-4-6-12-20/h7-10,13,16H,3-6,11-12,18H2,1-2H3,(H,19,21)/t16-/m1/s1.
What are the key properties of (2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide?
(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide has a molecular weight of 289.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide is sourced from PubChem (CID 79011906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).