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

C16H25N3O — CID 79022944

IUPAC(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C16H25N3O/c1-2-15(17)16(20)18-13-7-9-14(10-8-13)19-11-5-3-4-6-12-19/h7-10,15H,2-6,11-12,17H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyPSKGYDSFRBXYEC-HNNXBMFYSA-N
MW275.40 g/mol
LogP2.74
Rot. Bonds4

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

(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide (PubChem CID 79022944) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide
PubChem CID79022944
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C16H25N3O/c1-2-15(17)16(20)18-13-7-9-14(10-8-13)19-11-5-3-4-6-12-19/h7-10,15H,2-6,11-12,17H2,1H3,(H,18,20)/t15-/m0/s1
InChIKeyPSKGYDSFRBXYEC-HNNXBMFYSA-N
XLogP2.74
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.74
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

2-amino-N-(4-pyrrolidin-1-ylphenyl)pentanamide
CID 43713003
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide
CID 62855929
2-bromo-N-(4-piperidin-1-ylphenyl)butanamide
CID 62856119
(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide
CID 79011906
2-amino-N-(6-piperidin-1-yl-3-pyridinyl)butanamide
CID 43704585
3-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62727759
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
(2S)-2-amino-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)butanamide
CID 79024792
4-[[(2S)-2-aminobutanoyl]amino]-2-piperidin-1-ylbenzamide;hydrochloride
CID 119325043
2,2-dichloro-N-(4-piperidin-1-ylphenyl)acetamide
CID 1480241
(2S)-2-amino-N-[4-(triazol-2-yl)phenyl]butanamide
CID 79025065

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide (CID 79022944) is (2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide is CC[C@H](N)C(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of (2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide?
The InChIKey is PSKGYDSFRBXYEC-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-2-15(17)16(20)18-13-7-9-14(10-8-13)19-11-5-3-4-6-12-19/h7-10,15H,2-6,11-12,17H2,1H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide?
(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide has a molecular weight of 275.40 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide is sourced from PubChem (CID 79022944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).