4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole

C16H21Cl2N3 — CID 104838530

IUPAC4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole
SMILESCC(Cl)c1nc2c(Cl)cccc2n1CC(C)N1CCCC1
InChIInChI=1S/C16H21Cl2N3/c1-11(20-8-3-4-9-20)10-21-14-7-5-6-13(18)15(14)19-16(21)12(2)17/h5-7,11-12H,3-4,8-10H2,1-2H3
InChIKeyPYVDCLUUCDANHO-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.47
Rot. Bonds4

About 4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole

4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole (PubChem CID 104838530) has the molecular formula C16H21Cl2N3 and a molecular weight of 326.27 g/mol. Its IUPAC name is 4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole
PubChem CID104838530
Molecular FormulaC16H21Cl2N3
Molecular Weight326.27 g/mol
Exact Mass325.11
IUPAC Name4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole
SMILESCC(Cl)c1nc2c(Cl)cccc2n1CC(C)N1CCCC1
InChIInChI=1S/C16H21Cl2N3/c1-11(20-8-3-4-9-20)10-21-14-7-5-6-13(18)15(14)19-16(21)12(2)17/h5-7,11-12H,3-4,8-10H2,1-2H3
InChIKeyPYVDCLUUCDANHO-UHFFFAOYSA-N
XLogP4.47
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.47
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

1-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 104837988
4-chloro-2-(1-chloroethyl)-1-(2-thiophen-2-ylethyl)benzimidazole
CID 104837422
4-chloro-2-(1-chloroethyl)-1-(5-methylhexyl)benzimidazole
CID 104838544
4-chloro-2-(1-chloroethyl)-1-[(3-chlorophenyl)methyl]benzimidazole
CID 104838055
4-chloro-2-(1-chloroethyl)-1-methylbenzimidazole
CID 104837313
4-chloro-2-(1-chloroethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 104838052
4-chloro-2-(1-chloroethyl)-1-(2-pyridin-3-ylethyl)benzimidazole
CID 104837724
4-chloro-2-(1-chloroethyl)-1-(3-methylsulfanylbutyl)benzimidazole
CID 113494147
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N,N-diethylethanamine
CID 104837433
4-chloro-2-(1-chloroethyl)-1-[(3-methylphenyl)methyl]benzimidazole
CID 104837733
4-chloro-2-(1-chloroethyl)-1-[(1-ethylpyrrolidin-3-yl)methyl]benzimidazole
CID 104837716
4-chloro-2-(1-chloroethyl)-1-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]benzimidazole
CID 104838504

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole?
The IUPAC name of 4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole (CID 104838530) is 4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole.
What is the SMILES notation for 4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole?
The canonical SMILES for 4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole is CC(Cl)c1nc2c(Cl)cccc2n1CC(C)N1CCCC1.
What is the InChIKey of 4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole?
The InChIKey is PYVDCLUUCDANHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl2N3/c1-11(20-8-3-4-9-20)10-21-14-7-5-6-13(18)15(14)19-16(21)12(2)17/h5-7,11-12H,3-4,8-10H2,1-2H3.
What are the key properties of 4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole?
4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole has a molecular weight of 326.27 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1-chloroethyl)-1-(2-pyrrolidin-1-ylpropyl)benzimidazole is sourced from PubChem (CID 104838530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).