5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one

C15H18ClN3O — CID 115553574

IUPAC5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
SMILESCc1cccc2nc(CCCl)n(CC3CCC(=O)N3)c12
InChIInChI=1S/C15H18ClN3O/c1-10-3-2-4-12-15(10)19(13(18-12)7-8-16)9-11-5-6-14(20)17-11/h2-4,11H,5-9H2,1H3,(H,17,20)
InChIKeyAPNLHWZFLNRPPQ-UHFFFAOYSA-N
MW291.78 g/mol
LogP2.40
Rot. Bonds4

About 5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one

5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one (PubChem CID 115553574) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is 5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
PubChem CID115553574
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
SMILESCc1cccc2nc(CCCl)n(CC3CCC(=O)N3)c12
InChIInChI=1S/C15H18ClN3O/c1-10-3-2-4-12-15(10)19(13(18-12)7-8-16)9-11-5-6-14(20)17-11/h2-4,11H,5-9H2,1H3,(H,17,20)
InChIKeyAPNLHWZFLNRPPQ-UHFFFAOYSA-N
XLogP2.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 115553573
2-(2-chloroethyl)-7-methyl-1-[(4-methylcyclohexyl)methyl]benzimidazole
CID 115553467
2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115933454
2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole
CID 115553277
2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
5-[[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 66109854
2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide
CID 115552973
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681
2-(2-chloroethyl)-7-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 115553530
2-(chloromethyl)-1-(cyclopentylmethyl)-7-methylbenzimidazole
CID 115552982
2-(chloromethyl)-1-(cyclobutylmethyl)-7-methylbenzimidazole
CID 115552971
2-(2-chloroethyl)-1-(3-ethoxypropyl)-7-methylbenzimidazole
CID 115552740

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one (CID 115553574) is 5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one is Cc1cccc2nc(CCCl)n(CC3CCC(=O)N3)c12.
What is the InChIKey of 5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is APNLHWZFLNRPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-10-3-2-4-12-15(10)19(13(18-12)7-8-16)9-11-5-6-14(20)17-11/h2-4,11H,5-9H2,1H3,(H,17,20).
What are the key properties of 5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one?
5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 291.78 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 115553574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).