5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole

C16H15Cl2N3 — CID 114701310

IUPAC5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole
SMILESCc1cnccc1Cn1c(C(C)Cl)nc2cc(Cl)ccc21
InChIInChI=1S/C16H15Cl2N3/c1-10-8-19-6-5-12(10)9-21-15-4-3-13(18)7-14(15)20-16(21)11(2)17/h3-8,11H,9H2,1-2H3
InChIKeyMNERBEAMSBNALE-UHFFFAOYSA-N
MW320.22 g/mol
LogP4.74
Rot. Bonds3

About 5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole

5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole (PubChem CID 114701310) has the molecular formula C16H15Cl2N3 and a molecular weight of 320.22 g/mol. Its IUPAC name is 5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole
PubChem CID114701310
Molecular FormulaC16H15Cl2N3
Molecular Weight320.22 g/mol
Exact Mass319.06
IUPAC Name5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole
SMILESCc1cnccc1Cn1c(C(C)Cl)nc2cc(Cl)ccc21
InChIInChI=1S/C16H15Cl2N3/c1-10-8-19-6-5-12(10)9-21-15-4-3-13(18)7-14(15)20-16(21)11(2)17/h3-8,11H,9H2,1-2H3
InChIKeyMNERBEAMSBNALE-UHFFFAOYSA-N
XLogP4.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 54.74
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-(1-chloroethyl)-5-methyl-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole
CID 114701247
2-(1-chloroethyl)-6-methyl-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole
CID 114701298
5-chloro-2-(1-chloroethyl)-1-ethylbenzimidazole
CID 43666414
6-chloro-2-(chloromethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole
CID 114701318
5-[[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420492
5-chloro-2-(1-chloroethyl)-1-[(6-methyl-2-pyridinyl)methyl]benzimidazole
CID 62307541
5-chloro-2-(1-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295532
2-(1-chloroethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]imidazo[4,5-c]pyridine
CID 106036565
2-(1-chloroethyl)-1-[(2-ethylphenyl)methyl]imidazo[4,5-c]pyridine
CID 79274286
6-chloro-2-(1-chloroethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 115470773
2-(1-chloroethyl)-1-[(6-methyl-3-pyridinyl)methyl]imidazo[4,5-c]pyridine
CID 79292472
6-chloro-2-(1-chloroethyl)-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 115471524

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole?
The IUPAC name of 5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole (CID 114701310) is 5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole.
What is the SMILES notation for 5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole?
The canonical SMILES for 5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole is Cc1cnccc1Cn1c(C(C)Cl)nc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole?
The InChIKey is MNERBEAMSBNALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3/c1-10-8-19-6-5-12(10)9-21-15-4-3-13(18)7-14(15)20-16(21)11(2)17/h3-8,11H,9H2,1-2H3.
What are the key properties of 5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole?
5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole has a molecular weight of 320.22 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-chloroethyl)-1-[(3-methyl-4-pyridinyl)methyl]benzimidazole is sourced from PubChem (CID 114701310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).