N-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

C16H21ClN2O2 — CID 17152061

IUPACN-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCCCCl)CC2=O)c(C)c1
InChIInChI=1S/C16H21ClN2O2/c1-11-4-5-14(12(2)8-11)19-10-13(9-15(19)20)16(21)18-7-3-6-17/h4-5,8,13H,3,6-7,9-10H2,1-2H3,(H,18,21)
InChIKeyUJMHGYNFLRUPPS-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.40
Rot. Bonds5

About N-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide

N-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 17152061) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is N-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID17152061
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC NameN-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)NCCCCl)CC2=O)c(C)c1
InChIInChI=1S/C16H21ClN2O2/c1-11-4-5-14(12(2)8-11)19-10-13(9-15(19)20)16(21)18-7-3-6-17/h4-5,8,13H,3,6-7,9-10H2,1-2H3,(H,18,21)
InChIKeyUJMHGYNFLRUPPS-UHFFFAOYSA-N
XLogP2.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 17152012
N-(3-chloropropyl)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17080703
(3R)-1-(2,4-dimethylphenyl)-N-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 26615651
N-[2-(3-chlorophenyl)ethyl]-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 113186056
1-(2,5-dimethylphenyl)-N-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 17151802
N-cyclohexyl-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3160138
N-cyclooctyl-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17152206
(3S)-N-cyclohexyl-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220443
1-(2-fluoro-4-methylphenyl)-N-[4-(4-methylphenoxy)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55751672
1-(2,4-dimethylphenyl)-5-oxo-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 17152021
1-(2,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17152009
(3R)-N-(3-chloropropyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438680

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 17152061) is N-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)NCCCCl)CC2=O)c(C)c1.
What is the InChIKey of N-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UJMHGYNFLRUPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-11-4-5-14(12(2)8-11)19-10-13(9-15(19)20)16(21)18-7-3-6-17/h4-5,8,13H,3,6-7,9-10H2,1-2H3,(H,18,21).
What are the key properties of N-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 308.81 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 17152061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).