2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole

C15H20ClN3O — CID 106020520

IUPAC2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
SMILESCOc1ccc2c(c1)nc(CCl)n2CC1CCCN1C
InChIInChI=1S/C15H20ClN3O/c1-18-7-3-4-11(18)10-19-14-6-5-12(20-2)8-13(14)17-15(19)9-16/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyXCVIWLPUDVQXIF-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.88
Rot. Bonds4

About 2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole

2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole (PubChem CID 106020520) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
PubChem CID106020520
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
SMILESCOc1ccc2c(c1)nc(CCl)n2CC1CCCN1C
InChIInChI=1S/C15H20ClN3O/c1-18-7-3-4-11(18)10-19-14-6-5-12(20-2)8-13(14)17-15(19)9-16/h5-6,8,11H,3-4,7,9-10H2,1-2H3
InChIKeyXCVIWLPUDVQXIF-UHFFFAOYSA-N
XLogP2.88
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-6-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020613
2-(chloromethyl)-5-fluoro-6-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020601
5-chloro-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-2-yl)methyl]benzimidazole
CID 66111021
5-methoxy-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]indole
CID 154694298
5-bromo-2-(2-chloroethyl)-6-fluoro-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020491
2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole
CID 82334561
2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole
CID 43660152
2-(chloromethyl)-5-methyl-3-[(1-methylpiperidin-2-yl)methyl]imidazo[4,5-b]pyridine
CID 81136168
2-(chloromethyl)-1-[(1,4-dimethylpiperazin-2-yl)methyl]-5-fluorobenzimidazole
CID 63897287
2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole
CID 43660148
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazol-5-amine
CID 114137819
2-(chloromethyl)-3-[(1-methylpiperidin-2-yl)methyl]imidazo[4,5-b]pyridine
CID 79294737

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole (CID 106020520) is 2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole is COc1ccc2c(c1)nc(CCl)n2CC1CCCN1C.
What is the InChIKey of 2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
The InChIKey is XCVIWLPUDVQXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c1-18-7-3-4-11(18)10-19-14-6-5-12(20-2)8-13(14)17-15(19)9-16/h5-6,8,11H,3-4,7,9-10H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole?
2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole has a molecular weight of 293.80 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole is sourced from PubChem (CID 106020520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).