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

C15H21ClN2O — CID 51869081

IUPAC(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
SMILESC[C@H](Cl)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C15H21ClN2O/c1-12(16)15(19)17-13-6-8-14(9-7-13)18-10-4-2-3-5-11-18/h6-9,12H,2-5,10-11H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyYROLGNPSYPROFG-LBPRGKRZSA-N
MW280.80 g/mol
LogP3.63
Rot. Bonds3

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

(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide (PubChem CID 51869081) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is (2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide.

Molecular Properties

Compound Name(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
PubChem CID51869081
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
SMILESC[C@H](Cl)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C15H21ClN2O/c1-12(16)15(19)17-13-6-8-14(9-7-13)18-10-4-2-3-5-11-18/h6-9,12H,2-5,10-11H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyYROLGNPSYPROFG-LBPRGKRZSA-N
XLogP3.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-(4-piperidin-1-ylphenyl)acetamide
CID 1480241
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide
CID 79011906
3-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62727759
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
(2S)-2-chloro-N-(3-chloro-4-pyrrolidin-1-ylphenyl)propanamide
CID 51670700
N-[4-(azepan-1-yl)phenyl]-2-bromobutanamide
CID 62855929
2-bromo-N-(4-piperidin-1-ylphenyl)butanamide
CID 62856119
(2S)-2-amino-N-[4-(azepan-1-yl)phenyl]butanamide
CID 79022944
N-[4-(azepan-1-yl)phenyl]-2-(4-chlorophenoxy)propanamide
CID 18291163
2-(4-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 18268297

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide?
The IUPAC name of (2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide (CID 51869081) is (2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide.
What is the SMILES notation for (2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide?
The canonical SMILES for (2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide is C[C@H](Cl)C(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of (2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide?
The InChIKey is YROLGNPSYPROFG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-12(16)15(19)17-13-6-8-14(9-7-13)18-10-4-2-3-5-11-18/h6-9,12H,2-5,10-11H2,1H3,(H,17,19)/t12-/m0/s1.
What are the key properties of (2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide?
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide has a molecular weight of 280.80 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide is sourced from PubChem (CID 51869081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).