N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide

C17H25ClN2O — CID 63679380

IUPACN-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C17H25ClN2O/c1-17(2,13-18)16(21)19-14-7-9-15(10-8-14)20-11-5-3-4-6-12-20/h7-10H,3-6,11-13H2,1-2H3,(H,19,21)
InChIKeyRJBQUMOUDNPXIP-UHFFFAOYSA-N
MW308.85 g/mol
LogP4.27
Rot. Bonds4

About N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide

N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide (PubChem CID 63679380) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
PubChem CID63679380
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC NameN-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
SMILESCC(C)(CCl)C(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C17H25ClN2O/c1-17(2,13-18)16(21)19-14-7-9-15(10-8-14)20-11-5-3-4-6-12-20/h7-10H,3-6,11-13H2,1-2H3,(H,19,21)
InChIKeyRJBQUMOUDNPXIP-UHFFFAOYSA-N
XLogP4.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.27
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

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
CID 5224012
2-methyl-2-(methylamino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62847063
3-chloro-2,2-dimethyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)propanamide
CID 63679043
2,2-dimethyl-N-(4-methylphenyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108967489
3-amino-2,2-dimethyl-N-(4-pyrrolidin-1-ylphenyl)-3-sulfanylidenepropanamide
CID 63180115
3-chloro-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 43701399
2,2,3,3-tetrafluoro-N-(4-piperidin-1-ylphenyl)propanamide
CID 103731896
3-chloro-2-methyl-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 62727759
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
N-(4-cyanophenyl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108969922
N-[4-(azepan-1-yl)phenyl]butanamide
CID 60593025
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide (CID 63679380) is N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide is CC(C)(CCl)C(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide?
The InChIKey is RJBQUMOUDNPXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-17(2,13-18)16(21)19-14-7-9-15(10-8-14)20-11-5-3-4-6-12-20/h7-10H,3-6,11-13H2,1-2H3,(H,19,21).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide?
N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide has a molecular weight of 308.85 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide is sourced from PubChem (CID 63679380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).