2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole

C17H23ClN2 — CID 43667427

IUPAC2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2C1CCCCCC1
InChIInChI=1S/C17H23ClN2/c1-13-8-9-16-15(12-13)19-17(10-11-18)20(16)14-6-4-2-3-5-7-14/h8-9,12,14H,2-7,10-11H2,1H3
InChIKeyPKFRTYRDBQVAFR-UHFFFAOYSA-N
MW290.84 g/mol
LogP5.02
Rot. Bonds3

About 2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole

2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole (PubChem CID 43667427) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole
PubChem CID43667427
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCCl)n2C1CCCCCC1
InChIInChI=1S/C17H23ClN2/c1-13-8-9-16-15(12-13)19-17(10-11-18)20(16)14-6-4-2-3-5-7-14/h8-9,12,14H,2-7,10-11H2,1H3
InChIKeyPKFRTYRDBQVAFR-UHFFFAOYSA-N
XLogP5.02
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.84
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-1-cyclohexyl-5-methylbenzimidazole
CID 43666518
2-(chloromethyl)-1-cyclobutyl-5-methylbenzimidazole
CID 62413831
2-(3-chloropropyl)-1-cyclopropyl-5-methylbenzimidazole
CID 60783894
5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one
CID 64667815
2-(2-chloroethyl)-1-cyclopentyl-5-(trifluoromethyl)benzimidazole
CID 115502183
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-methylbenzimidazole
CID 43667524
2-(2-chloroethyl)-1-cyclooctylimidazo[4,5-c]pyridine
CID 79292911
1-cycloheptyl-2-propylbenzimidazol-5-amine
CID 62507199
1-cyclohexyl-2-propylbenzimidazol-5-amine
CID 62507665
1-cyclooctyl-2-propylbenzimidazol-5-amine
CID 63497748
3-(1-cyclopropyl-5-methylbenzimidazol-2-yl)propanoic acid
CID 60784983
2-(2-chloroethyl)-3-cycloheptyl-5-methylimidazo[4,5-b]pyridine
CID 81135670

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole?
The IUPAC name of 2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole (CID 43667427) is 2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole is Cc1ccc2c(c1)nc(CCCl)n2C1CCCCCC1.
What is the InChIKey of 2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole?
The InChIKey is PKFRTYRDBQVAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-13-8-9-16-15(12-13)19-17(10-11-18)20(16)14-6-4-2-3-5-7-14/h8-9,12,14H,2-7,10-11H2,1H3.
What are the key properties of 2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole?
2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole has a molecular weight of 290.84 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole is sourced from PubChem (CID 43667427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).