1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one

C17H21ClN4O — CID 45232489

IUPAC1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one
SMILESCc1[nH]cnc1CNC1CC(=O)N(CCc2cccc(Cl)c2)C1
InChIInChI=1S/C17H21ClN4O/c1-12-16(21-11-20-12)9-19-15-8-17(23)22(10-15)6-5-13-3-2-4-14(18)7-13/h2-4,7,11,15,19H,5-6,8-10H2,1H3,(H,20,21)
InChIKeyLFTSGSLFJADNKK-UHFFFAOYSA-N
MW332.83 g/mol
LogP2.30
Rot. Bonds6

About 1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one

1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one (PubChem CID 45232489) has the molecular formula C17H21ClN4O and a molecular weight of 332.83 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one
PubChem CID45232489
Molecular FormulaC17H21ClN4O
Molecular Weight332.83 g/mol
Exact Mass332.14
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one
SMILESCc1[nH]cnc1CNC1CC(=O)N(CCc2cccc(Cl)c2)C1
InChIInChI=1S/C17H21ClN4O/c1-12-16(21-11-20-12)9-19-15-8-17(23)22(10-15)6-5-13-3-2-4-14(18)7-13/h2-4,7,11,15,19H,5-6,8-10H2,1H3,(H,20,21)
InChIKeyLFTSGSLFJADNKK-UHFFFAOYSA-N
XLogP2.30
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one (CID 45232489) is 1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one is Cc1[nH]cnc1CNC1CC(=O)N(CCc2cccc(Cl)c2)C1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one?
The InChIKey is LFTSGSLFJADNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-12-16(21-11-20-12)9-19-15-8-17(23)22(10-15)6-5-13-3-2-4-14(18)7-13/h2-4,7,11,15,19H,5-6,8-10H2,1H3,(H,20,21).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one?
1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one has a molecular weight of 332.83 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-4-[(5-methyl-1H-imidazol-4-yl)methylamino]pyrrolidin-2-one is sourced from PubChem (CID 45232489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).