2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole

C16H22ClN3 — CID 43660152

IUPAC2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole
SMILESCCN1CCCC1Cn1c(CCl)nc2cc(C)ccc21
InChIInChI=1S/C16H22ClN3/c1-3-19-8-4-5-13(19)11-20-15-7-6-12(2)9-14(15)18-16(20)10-17/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyRYDYMUREOYWGKG-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.57
Rot. Bonds4

About 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole

2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole (PubChem CID 43660152) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole
PubChem CID43660152
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole
SMILESCCN1CCCC1Cn1c(CCl)nc2cc(C)ccc21
InChIInChI=1S/C16H22ClN3/c1-3-19-8-4-5-13(19)11-20-15-7-6-12(2)9-14(15)18-16(20)10-17/h6-7,9,13H,3-5,8,10-11H2,1-2H3
InChIKeyRYDYMUREOYWGKG-UHFFFAOYSA-N
XLogP3.57
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.57
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-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-fluorobenzimidazole
CID 43660148
2-(chloromethyl)-5-methyl-1-(thiolan-2-ylmethyl)benzimidazole
CID 80585735
6-bromo-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]benzimidazole
CID 65344877
2-(chloromethyl)-5-methyl-1-propylbenzimidazole
CID 43660232
2-(chloromethyl)-5-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 62640925
2-(chloromethyl)-1-(2,2-dimethylpropyl)-5-methylbenzimidazole
CID 61167651
2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020520
2-(2-chloroethyl)-1-(cyclopropylmethyl)-5-methylbenzimidazole
CID 43666106
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-methylbenzimidazole
CID 43667524
2-(chloromethyl)-1-cyclobutyl-5-methylbenzimidazole
CID 62413831
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole
CID 60790466

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole (CID 43660152) is 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole is CCN1CCCC1Cn1c(CCl)nc2cc(C)ccc21.
What is the InChIKey of 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole?
The InChIKey is RYDYMUREOYWGKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-3-19-8-4-5-13(19)11-20-15-7-6-12(2)9-14(15)18-16(20)10-17/h6-7,9,13H,3-5,8,10-11H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole?
2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole has a molecular weight of 291.83 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-5-methylbenzimidazole is sourced from PubChem (CID 43660152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).