4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole

C14H17Cl2N3 — CID 104837771

IUPAC4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
SMILESCN1CCC(n2c(CCCl)nc3c(Cl)cccc32)C1
InChIInChI=1S/C14H17Cl2N3/c1-18-8-6-10(9-18)19-12-4-2-3-11(16)14(12)17-13(19)5-7-15/h2-4,10H,5-9H2,1H3
InChIKeyYCWUIDTWLUTBME-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.35
Rot. Bonds3

About 4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole

4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole (PubChem CID 104837771) has the molecular formula C14H17Cl2N3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
PubChem CID104837771
Molecular FormulaC14H17Cl2N3
Molecular Weight298.22 g/mol
Exact Mass297.08
IUPAC Name4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
SMILESCN1CCC(n2c(CCCl)nc3c(Cl)cccc32)C1
InChIInChI=1S/C14H17Cl2N3/c1-18-8-6-10(9-18)19-12-4-2-3-11(16)14(12)17-13(19)5-7-15/h2-4,10H,5-9H2,1H3
InChIKeyYCWUIDTWLUTBME-UHFFFAOYSA-N
XLogP3.35
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.35
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

4-chloro-2-(chloromethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 104837772
4-chloro-2-(2-chloroethyl)-1-cyclobutylbenzimidazole
CID 104838040
4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole
CID 114505094
4-chloro-2-(chloromethyl)-1-(1-cyclopropylpyrrolidin-3-yl)benzimidazole
CID 104837942
4-chloro-2-(2-chloroethyl)-1-(2,2-dimethylcyclopentyl)benzimidazole
CID 104838457
4-chloro-2-(2-chloroethyl)-1-(2-cyclopropylethyl)benzimidazole
CID 104838360
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 61222380
4-chloro-2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
CID 104837714
4-chloro-2-(chloromethyl)-1-(oxan-4-yl)benzimidazole
CID 104837704
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
CID 60788770
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 103593490
4-chloro-2-(2-chloroethyl)-1-(cyclohexylmethyl)benzimidazole
CID 104837648

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole?
The IUPAC name of 4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole (CID 104837771) is 4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole?
The canonical SMILES for 4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole is CN1CCC(n2c(CCCl)nc3c(Cl)cccc32)C1.
What is the InChIKey of 4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole?
The InChIKey is YCWUIDTWLUTBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3/c1-18-8-6-10(9-18)19-12-4-2-3-11(16)14(12)17-13(19)5-7-15/h2-4,10H,5-9H2,1H3.
What are the key properties of 4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole?
4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole has a molecular weight of 298.22 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-chloroethyl)-1-(1-methylpyrrolidin-3-yl)benzimidazole is sourced from PubChem (CID 104837771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).