2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole

C16H22ClN3 — CID 106020400

IUPAC2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(CC3CCCN3C)c12
InChIInChI=1S/C16H22ClN3/c1-11-6-4-8-14-15(11)20(16(18-14)12(2)17)10-13-7-5-9-19(13)3/h4,6,8,12-13H,5,7,9-10H2,1-3H3
InChIKeyNSJNSDIGQMDXOO-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.74
Rot. Bonds3

About 2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole

2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole (PubChem CID 106020400) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
PubChem CID106020400
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
SMILESCc1cccc2nc(C(C)Cl)n(CC3CCCN3C)c12
InChIInChI=1S/C16H22ClN3/c1-11-6-4-8-14-15(11)20(16(18-14)12(2)17)10-13-7-5-9-19(13)3/h4,6,8,12-13H,5,7,9-10H2,1-3H3
InChIKeyNSJNSDIGQMDXOO-UHFFFAOYSA-N
XLogP3.74
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
CID 115553453
5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 115553573
5-chloro-2-(1-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020574
2-(1-chloroethyl)-5-iodo-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 66081650
2-(1-chloroethyl)-7-methyl-1-(pyridin-3-ylmethyl)benzimidazole
CID 115552765
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]-7-methylbenzimidazole
CID 115553407
2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole
CID 115552686
methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553094
ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050
2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553218
5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 115553473

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole (CID 106020400) is 2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole is Cc1cccc2nc(C(C)Cl)n(CC3CCCN3C)c12.
What is the InChIKey of 2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
The InChIKey is NSJNSDIGQMDXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-11-6-4-8-14-15(11)20(16(18-14)12(2)17)10-13-7-5-9-19(13)3/h4,6,8,12-13H,5,7,9-10H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole has a molecular weight of 291.83 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-7-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole is sourced from PubChem (CID 106020400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).