1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide

C16H18ClN3O2 — CID 86836887

IUPAC1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide
SMILESCCCN(CC#N)C(=O)C1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H18ClN3O2/c1-2-9-19(11-8-18)15(21)14-7-10-20(16(14)22)13-5-3-12(17)4-6-13/h3-6,14H,2,7,9-11H2,1H3
InChIKeyRVFWGDWRDMFYEP-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.46
Rot. Bonds5

About 1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide

1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide (PubChem CID 86836887) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide
PubChem CID86836887
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide
SMILESCCCN(CC#N)C(=O)C1CCN(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H18ClN3O2/c1-2-9-19(11-8-18)15(21)14-7-10-20(16(14)22)13-5-3-12(17)4-6-13/h3-6,14H,2,7,9-11H2,1H3
InChIKeyRVFWGDWRDMFYEP-UHFFFAOYSA-N
XLogP2.46
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide (CID 86836887) is 1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide is CCCN(CC#N)C(=O)C1CCN(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide?
The InChIKey is RVFWGDWRDMFYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-2-9-19(11-8-18)15(21)14-7-10-20(16(14)22)13-5-3-12(17)4-6-13/h3-6,14H,2,7,9-11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide?
1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide has a molecular weight of 319.79 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(cyanomethyl)-2-oxo-N-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 86836887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).