3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one

C24H27ClN2O — CID 58425378

IUPAC3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCC(C)C
InChIInChI=1S/C24H27ClN2O/c1-16(2)11-12-27-22(26)15-24(23(27)28,19-9-10-19)20-7-3-5-17(13-20)18-6-4-8-21(25)14-18/h3-8,13-14,16,19,26H,9-12,15H2,1-2H3/b26-22+
InChIKeyXNIXOJBXVQEDJN-XTCLZLMSSA-N
MW394.95 g/mol
LogP5.91
Rot. Bonds6

About 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one

3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one (PubChem CID 58425378) has the molecular formula C24H27ClN2O and a molecular weight of 394.95 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one
PubChem CID58425378
Molecular FormulaC24H27ClN2O
Molecular Weight394.95 g/mol
Exact Mass394.18
IUPAC Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCC(C)C
InChIInChI=1S/C24H27ClN2O/c1-16(2)11-12-27-22(26)15-24(23(27)28,19-9-10-19)20-7-3-5-17(13-20)18-6-4-8-21(25)14-18/h3-8,13-14,16,19,26H,9-12,15H2,1-2H3/b26-22+
InChIKeyXNIXOJBXVQEDJN-XTCLZLMSSA-N
XLogP5.91
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one (CID 58425378) is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one is [H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCC(C)C.
What is the InChIKey of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one?
The InChIKey is XNIXOJBXVQEDJN-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H27ClN2O/c1-16(2)11-12-27-22(26)15-24(23(27)28,19-9-10-19)20-7-3-5-17(13-20)18-6-4-8-21(25)14-18/h3-8,13-14,16,19,26H,9-12,15H2,1-2H3/b26-22+.
What are the key properties of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one?
3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one has a molecular weight of 394.95 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(3-methylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 58425378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).