1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole

C19H21ClN2O — CID 122190743

IUPAC1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1CCCCOc1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O/c1-2-19-21-17-10-3-4-11-18(17)22(19)12-5-6-13-23-16-9-7-8-15(20)14-16/h3-4,7-11,14H,2,5-6,12-13H2,1H3
InChIKeyPDVZQETVJREPKK-UHFFFAOYSA-N
MW328.84 g/mol
LogP5.11
Rot. Bonds7

About 1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole

1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole (PubChem CID 122190743) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole.

Molecular Properties

Compound Name1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole
PubChem CID122190743
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1CCCCOc1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O/c1-2-19-21-17-10-3-4-11-18(17)22(19)12-5-6-13-23-16-9-7-8-15(20)14-16/h3-4,7-11,14H,2,5-6,12-13H2,1H3
InChIKeyPDVZQETVJREPKK-UHFFFAOYSA-N
XLogP5.11
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.84
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole?
The IUPAC name of 1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole (CID 122190743) is 1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole.
What is the SMILES notation for 1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole?
The canonical SMILES for 1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole is CCc1nc2ccccc2n1CCCCOc1cccc(Cl)c1.
What is the InChIKey of 1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole?
The InChIKey is PDVZQETVJREPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-2-19-21-17-10-3-4-11-18(17)22(19)12-5-6-13-23-16-9-7-8-15(20)14-16/h3-4,7-11,14H,2,5-6,12-13H2,1H3.
What are the key properties of 1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole?
1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole has a molecular weight of 328.84 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenoxy)butyl]-2-ethylbenzimidazole is sourced from PubChem (CID 122190743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).