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

C17H21ClN4O — CID 45215261

IUPAC1-[2-(3-chlorophenyl)ethyl]-4-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one
SMILESCc1ncc(CNC2CC(=O)N(CCc3cccc(Cl)c3)C2)[nH]1
InChIInChI=1S/C17H21ClN4O/c1-12-19-9-16(21-12)10-20-15-8-17(23)22(11-15)6-5-13-3-2-4-14(18)7-13/h2-4,7,9,15,20H,5-6,8,10-11H2,1H3,(H,19,21)
InChIKeyXPXFZZJUKAGBHW-UHFFFAOYSA-N
MW332.84 g/mol
LogP2.30
Rot. Bonds6

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

1-[2-(3-chlorophenyl)ethyl]-4-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one (PubChem CID 45215261) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-4-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-4-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one
PubChem CID45215261
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-4-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one
SMILESCc1ncc(CNC2CC(=O)N(CCc3cccc(Cl)c3)C2)[nH]1
InChIInChI=1S/C17H21ClN4O/c1-12-19-9-16(21-12)10-20-15-8-17(23)22(11-15)6-5-13-3-2-4-14(18)7-13/h2-4,7,9,15,20H,5-6,8,10-11H2,1H3,(H,19,21)
InChIKeyXPXFZZJUKAGBHW-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 ≤ 500332.84
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-{[5-({[(3S)-1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
CID 9845018
3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(3-chlorophenyl)propanamide
CID 9884637
3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(4-chlorophenyl)propanamide
CID 9928224
4-(5-{[[1-(3-Chloro-benzyl)-2-oxo-pyrrolidin-3-yl]-(2-piperazin-1-yl-ethyl)-amino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9807068
4-(5-{[1-(2-Chloro-benzyl)-2-oxo-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9845017
4-(5-{[1-(4-Chloro-benzyl)-2-oxo-pyrrolidin-3-ylamino]-methyl}-imidazol-1-ylmethyl)-benzonitrile
CID 9845019
3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(3-chlorophenyl)-3-oxopropanamide
CID 44406428
(S)-N-(1-(5-(3-chlorophenyl)-1H-imidazol-2-yl)-7-oxooctyl)-1-methylpiperidine-4-carboxamide
CID 44589558
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)pyrrolidine-3-carboxamide
CID 44590159
4-[[5-[[[1-[(3-Chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56660136
4-[[5-[[3-Aminopropyl-[1-[(3-chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56670047
4-[[5-[[[1-[(4-Chlorophenyl)methyl]-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56676887

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-4-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-4-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one (CID 45215261) is 1-[2-(3-chlorophenyl)ethyl]-4-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-4-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-4-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one is Cc1ncc(CNC2CC(=O)N(CCc3cccc(Cl)c3)C2)[nH]1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-4-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one?
The InChIKey is XPXFZZJUKAGBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-12-19-9-16(21-12)10-20-15-8-17(23)22(11-15)6-5-13-3-2-4-14(18)7-13/h2-4,7,9,15,20H,5-6,8,10-11H2,1H3,(H,19,21).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-4-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one?
1-[2-(3-chlorophenyl)ethyl]-4-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one has a molecular weight of 332.84 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-[(2-methyl-1H-imidazol-5-yl)methylamino]pyrrolidin-2-one is sourced from PubChem (CID 45215261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).