1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one

C18H23ClN4O — CID 45247824

IUPAC1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one
SMILESCc1ncc(CNC2CC(=O)N(CCc3cccc(Cl)c3)C2)n1C
InChIInChI=1S/C18H23ClN4O/c1-13-20-10-17(22(13)2)11-21-16-9-18(24)23(12-16)7-6-14-4-3-5-15(19)8-14/h3-5,8,10,16,21H,6-7,9,11-12H2,1-2H3
InChIKeyKRAAAKCHINCMFI-UHFFFAOYSA-N
MW346.86 g/mol
LogP2.32
Rot. Bonds6

About 1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one

1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one (PubChem CID 45247824) has the molecular formula C18H23ClN4O and a molecular weight of 346.86 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one
PubChem CID45247824
Molecular FormulaC18H23ClN4O
Molecular Weight346.86 g/mol
Exact Mass346.16
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one
SMILESCc1ncc(CNC2CC(=O)N(CCc3cccc(Cl)c3)C2)n1C
InChIInChI=1S/C18H23ClN4O/c1-13-20-10-17(22(13)2)11-21-16-9-18(24)23(12-16)7-6-14-4-3-5-15(19)8-14/h3-5,8,10,16,21H,6-7,9,11-12H2,1-2H3
InChIKeyKRAAAKCHINCMFI-UHFFFAOYSA-N
XLogP2.32
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one (CID 45247824) is 1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one is Cc1ncc(CNC2CC(=O)N(CCc3cccc(Cl)c3)C2)n1C.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one?
The InChIKey is KRAAAKCHINCMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O/c1-13-20-10-17(22(13)2)11-21-16-9-18(24)23(12-16)7-6-14-4-3-5-15(19)8-14/h3-5,8,10,16,21H,6-7,9,11-12H2,1-2H3.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one?
1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one has a molecular weight of 346.86 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-4-[(2,3-dimethylimidazol-4-yl)methylamino]pyrrolidin-2-one is sourced from PubChem (CID 45247824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).