2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole

C16H22ClN3 — CID 61478078

IUPAC2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole
SMILESCCN1CCCC(n2c(C(C)Cl)nc3ccccc32)C1
InChIInChI=1S/C16H22ClN3/c1-3-19-10-6-7-13(11-19)20-15-9-5-4-8-14(15)18-16(20)12(2)17/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3
InChIKeyPICIUBDWZJPMBQ-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.99
Rot. Bonds3

About 2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole

2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole (PubChem CID 61478078) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole
PubChem CID61478078
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole
SMILESCCN1CCCC(n2c(C(C)Cl)nc3ccccc32)C1
InChIInChI=1S/C16H22ClN3/c1-3-19-10-6-7-13(11-19)20-15-9-5-4-8-14(15)18-16(20)12(2)17/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3
InChIKeyPICIUBDWZJPMBQ-UHFFFAOYSA-N
XLogP3.99
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.99
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-(1-ethylpiperidin-3-yl)benzimidazol-2-amine
CID 61480058
1-(1-ethylpiperidin-3-yl)-2-propan-2-ylbenzimidazol-5-amine
CID 62507406
6-bromo-2-(1-chloroethyl)-3-(1-ethylpiperidin-3-yl)imidazo[4,5-b]pyridine
CID 79280245
3-[2-(1-chloroethyl)benzimidazol-1-yl]thiolane 1,1-dioxide
CID 43666253
2-(1-chloroethyl)-1-(3,3-dimethylcyclopentyl)benzimidazole
CID 114548613
2-(1-chloroethyl)-1-(2,3-dimethylcyclohexyl)benzimidazole
CID 43666537
1-(1-benzylpiperidin-3-yl)-2-(chloromethyl)benzimidazole
CID 71646521
1-(1-cyclopropylbenzimidazol-2-yl)-2-methylbutan-1-amine
CID 43142729
1-[1-(1-benzylpiperidin-3-yl)benzimidazol-2-yl]ethanone
CID 71628854
4-(1-cyclopropylbenzimidazol-2-yl)pentan-1-amine
CID 104683316
3-(1-ethylpiperidin-3-yl)imidazo[4,5-b]pyridin-2-amine
CID 79289515
2-phenyl-1-(1-prop-2-enylpiperidin-3-yl)benzimidazole
CID 141100452

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole (CID 61478078) is 2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole is CCN1CCCC(n2c(C(C)Cl)nc3ccccc32)C1.
What is the InChIKey of 2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole?
The InChIKey is PICIUBDWZJPMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-3-19-10-6-7-13(11-19)20-15-9-5-4-8-14(15)18-16(20)12(2)17/h4-5,8-9,12-13H,3,6-7,10-11H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole?
2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole has a molecular weight of 291.83 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-1-(1-ethylpiperidin-3-yl)benzimidazole is sourced from PubChem (CID 61478078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).