1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide

C15H19ClN2O2 — CID 106317992

IUPAC1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(C(=O)c2ccc(CCl)cc2)C1
InChIInChI=1S/C15H19ClN2O2/c1-15(14(20)17-2)7-8-18(10-15)13(19)12-5-3-11(9-16)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,20)
InChIKeyHVKJAPROFMNGAL-UHFFFAOYSA-N
MW294.78 g/mol
LogP2.02
Rot. Bonds3

About 1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide

1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106317992) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106317992
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Name1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(C(=O)c2ccc(CCl)cc2)C1
InChIInChI=1S/C15H19ClN2O2/c1-15(14(20)17-2)7-8-18(10-15)13(19)12-5-3-11(9-16)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,20)
InChIKeyHVKJAPROFMNGAL-UHFFFAOYSA-N
XLogP2.02
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dichloropyridine-4-carbonyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151782
1-(4-amino-3-methylbenzoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317442
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
1-(3-amino-4,5-dichlorobenzoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317423
(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681968
8-azaspiro[4.5]decan-8-yl-[4-(chloromethyl)phenyl]methanone
CID 63158833
1-(3-cyanobenzoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151815
1-[[4-(hydrazinecarbonyl)phenyl]methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106322065
1-(2,4-dihydroxybenzoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151768
3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256669
1-(3-chloro-2-methylpropanoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317997
1-(2-aminoacetyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318155

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide (CID 106317992) is 1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(C(=O)c2ccc(CCl)cc2)C1.
What is the InChIKey of 1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is HVKJAPROFMNGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c1-15(14(20)17-2)7-8-18(10-15)13(19)12-5-3-11(9-16)4-6-12/h3-6H,7-10H2,1-2H3,(H,17,20).
What are the key properties of 1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide?
1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 294.78 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)benzoyl]-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106317992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).