2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole

C17H18ClN3 — CID 115553484

IUPAC2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
SMILESCc1cccnc1Cn1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C17H18ClN3/c1-12-6-4-10-19-15(12)11-21-16(8-9-18)20-14-7-3-5-13(2)17(14)21/h3-7,10H,8-9,11H2,1-2H3
InChIKeyRTHXXSUEJDGKOA-UHFFFAOYSA-N
MW299.81 g/mol
LogP3.88
Rot. Bonds4

About 2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole

2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole (PubChem CID 115553484) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
PubChem CID115553484
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
SMILESCc1cccnc1Cn1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C17H18ClN3/c1-12-6-4-10-19-15(12)11-21-16(8-9-18)20-14-7-3-5-13(2)17(14)21/h3-7,10H,8-9,11H2,1-2H3
InChIKeyRTHXXSUEJDGKOA-UHFFFAOYSA-N
XLogP3.88
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole (CID 115553484) is 2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole is Cc1cccnc1Cn1c(CCCl)nc2cccc(C)c21.
What is the InChIKey of 2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole?
The InChIKey is RTHXXSUEJDGKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-12-6-4-10-19-15(12)11-21-16(8-9-18)20-14-7-3-5-13(2)17(14)21/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole?
2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole has a molecular weight of 299.81 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-7-methyl-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole is sourced from PubChem (CID 115553484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).