2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole

C17H24ClN3 — CID 115553168

IUPAC2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole
SMILESCCN1CCCC(n2c(CCCl)nc3cccc(C)c32)C1
InChIInChI=1S/C17H24ClN3/c1-3-20-11-5-7-14(12-20)21-16(9-10-18)19-15-8-4-6-13(2)17(15)21/h4,6,8,14H,3,5,7,9-12H2,1-2H3
InChIKeyQHMSMZJALQOGHQ-UHFFFAOYSA-N
MW305.85 g/mol
LogP3.78
Rot. Bonds4

About 2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole

2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole (PubChem CID 115553168) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole
PubChem CID115553168
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole
SMILESCCN1CCCC(n2c(CCCl)nc3cccc(C)c32)C1
InChIInChI=1S/C17H24ClN3/c1-3-20-11-5-7-14(12-20)21-16(9-10-18)19-15-8-4-6-13(2)17(15)21/h4,6,8,14H,3,5,7,9-12H2,1-2H3
InChIKeyQHMSMZJALQOGHQ-UHFFFAOYSA-N
XLogP3.78
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 53.78
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-(2-chloroethyl)-7-methyl-1-(oxan-4-yl)benzimidazole
CID 113334033
2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)imidazo[4,5-c]pyridine
CID 79292874
2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole
CID 62533906
2-(chloromethyl)-3-(1-ethylpiperidin-3-yl)-5-methylimidazo[4,5-b]pyridine
CID 81136165
2-(2-chloroethyl)-7-methyl-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole
CID 115553277
1-(2-bicyclo[2.2.1]heptanyl)-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115553577
7-chloro-2-(2-chloroethyl)-1-(3-methylcyclohexyl)benzimidazole
CID 43667498
1-(1-ethylpiperidin-3-yl)benzimidazol-2-amine
CID 61480058
3-[2-(chloromethyl)-7-methylbenzimidazol-1-yl]thiane 1,1-dioxide
CID 115553525
3-(1-ethylpiperidin-3-yl)-2-(oxolan-2-ylmethyl)imidazo[4,5-b]pyridine
CID 117163257
2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole
CID 61478078

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole (CID 115553168) is 2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole is CCN1CCCC(n2c(CCCl)nc3cccc(C)c32)C1.
What is the InChIKey of 2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole?
The InChIKey is QHMSMZJALQOGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-3-20-11-5-7-14(12-20)21-16(9-10-18)19-15-8-4-6-13(2)17(15)21/h4,6,8,14H,3,5,7,9-12H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole?
2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole has a molecular weight of 305.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-(1-ethylpiperidin-3-yl)-7-methylbenzimidazole is sourced from PubChem (CID 115553168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).