2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole

C27H35N3O — CID 18885319

IUPAC2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
SMILESC=CCc1ccccc1OCCCn1c(C(C)N2CCCCCC2)nc2ccccc21
InChIInChI=1S/C27H35N3O/c1-3-13-23-14-6-9-17-26(23)31-21-12-20-30-25-16-8-7-15-24(25)28-27(30)22(2)29-18-10-4-5-11-19-29/h3,6-9,14-17,22H,1,4-5,10-13,18-21H2,2H3
InChIKeyLUMCFTZTAVLSRN-UHFFFAOYSA-N
MW417.60 g/mol
LogP6.17
Rot. Bonds9

About 2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole

2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole (PubChem CID 18885319) has the molecular formula C27H35N3O and a molecular weight of 417.60 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
PubChem CID18885319
Molecular FormulaC27H35N3O
Molecular Weight417.60 g/mol
Exact Mass417.28
IUPAC Name2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
SMILESC=CCc1ccccc1OCCCn1c(C(C)N2CCCCCC2)nc2ccccc21
InChIInChI=1S/C27H35N3O/c1-3-13-23-14-6-9-17-26(23)31-21-12-20-30-25-16-8-7-15-24(25)28-27(30)22(2)29-18-10-4-5-11-19-29/h3,6-9,14-17,22H,1,4-5,10-13,18-21H2,2H3
InChIKeyLUMCFTZTAVLSRN-UHFFFAOYSA-N
XLogP6.17
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885072
2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
CID 96571436
N-[1-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
CID 16970050
N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967385
2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole
CID 18885259
1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885098
1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885088
2-[1-(azepan-1-yl)ethyl]-1-[3-(4-ethylphenoxy)propyl]benzimidazole
CID 18885329
1-butyl-2-[(1S)-1-pyrrolidin-1-ylethyl]benzimidazole
CID 92735667
1-(2-phenoxyethyl)-2-[(1S)-1-piperidin-1-ylethyl]benzimidazole
CID 40634309
2-[1-(azepan-1-yl)ethyl]-1-hexylbenzimidazole
CID 18885264
2-(4-methoxyphenyl)-N-[1-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16972747

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole?
The IUPAC name of 2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole (CID 18885319) is 2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole.
What is the SMILES notation for 2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole?
The canonical SMILES for 2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole is C=CCc1ccccc1OCCCn1c(C(C)N2CCCCCC2)nc2ccccc21.
What is the InChIKey of 2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole?
The InChIKey is LUMCFTZTAVLSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O/c1-3-13-23-14-6-9-17-26(23)31-21-12-20-30-25-16-8-7-15-24(25)28-27(30)22(2)29-18-10-4-5-11-19-29/h3,6-9,14-17,22H,1,4-5,10-13,18-21H2,2H3.
What are the key properties of 2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole?
2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole has a molecular weight of 417.60 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole is sourced from PubChem (CID 18885319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).