2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide

C16H22ClNO3 — CID 12051895

IUPAC2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide
SMILESCON(C)C(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1
InChIInChI=1S/C16H22ClNO3/c1-16(2,15(20)18(3)21-4)13-9-7-12(8-10-13)14(19)6-5-11-17/h7-10H,5-6,11H2,1-4H3
InChIKeyJQYUZWWZADSJFE-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.19
Rot. Bonds7

About 2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide

2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide (PubChem CID 12051895) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide
PubChem CID12051895
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide
SMILESCON(C)C(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1
InChIInChI=1S/C16H22ClNO3/c1-16(2,15(20)18(3)21-4)13-9-7-12(8-10-13)14(19)6-5-11-17/h7-10H,5-6,11H2,1-4H3
InChIKeyJQYUZWWZADSJFE-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-butanoylphenyl)-N-methoxy-N,2-dimethylpropanamide
CID 144748343
2-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanamide
CID 23499856
2-[4-[2-(4-chlorobutyl)phenyl]phenyl]-N-methoxy-N,2-dimethylpropanamide
CID 160680112
2-[4-(4-chlorobutanoyl)phenyl]-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 12051898
N-methoxy-N,2-dimethyl-2-(4-phenylmethoxyphenyl)propanamide
CID 134113096
4-[1-(dimethylamino)-2-methyl-1-oxopropan-2-yl]benzamide
CID 90843045
tert-butyl 4-(4-tert-butylphenyl)-4-oxobutanoate
CID 172638936
methyl 3-[4-(4-chlorobutanoyl)phenyl]-2-methylpropanoate
CID 142686097
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate
CID 138972967
benzene;4-chlorobutanoyl chloride;4-chloro-1-phenylbutan-1-one;ethane
CID 159698256

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide?
The IUPAC name of 2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide (CID 12051895) is 2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide?
The canonical SMILES for 2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide is CON(C)C(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1.
What is the InChIKey of 2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide?
The InChIKey is JQYUZWWZADSJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,15(20)18(3)21-4)13-9-7-12(8-10-13)14(19)6-5-11-17/h7-10H,5-6,11H2,1-4H3.
What are the key properties of 2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide?
2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide has a molecular weight of 311.81 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobutanoyl)phenyl]-N-methoxy-N,2-dimethylpropanamide is sourced from PubChem (CID 12051895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).