2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole

C24H31N3O2 — CID 96571436

IUPAC2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
SMILESCOc1ccccc1OCCn1c([C@H](C)N2CCCCCC2)nc2ccccc21
InChIInChI=1S/C24H31N3O2/c1-19(26-15-9-3-4-10-16-26)24-25-20-11-5-6-12-21(20)27(24)17-18-29-23-14-8-7-13-22(23)28-2/h5-8,11-14,19H,3-4,9-10,15-18H2,1-2H3/t19-/m0/s1
InChIKeyNCKZCDKSTWKOLW-IBGZPJMESA-N
MW393.53 g/mol
LogP5.06
Rot. Bonds7

About 2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole

2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole (PubChem CID 96571436) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
PubChem CID96571436
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
SMILESCOc1ccccc1OCCn1c([C@H](C)N2CCCCCC2)nc2ccccc21
InChIInChI=1S/C24H31N3O2/c1-19(26-15-9-3-4-10-16-26)24-25-20-11-5-6-12-21(20)27(24)17-18-29-23-14-8-7-13-22(23)28-2/h5-8,11-14,19H,3-4,9-10,15-18H2,1-2H3/t19-/m0/s1
InChIKeyNCKZCDKSTWKOLW-IBGZPJMESA-N
XLogP5.06
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]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-(2-phenoxyethyl)-2-[(1S)-1-piperidin-1-ylethyl]benzimidazole
CID 40634309
1-[2-(3-methoxyphenoxy)ethyl]-2-[(1S)-1-piperidin-1-ylethyl]benzimidazole
CID 96571175
2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole
CID 18885294
1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885098
2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 18885319
N-[1-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
CID 16968299
2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole
CID 18885259
1-[3-(2-prop-2-enylphenoxy)propyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885072
[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]-phenylmethanol
CID 16995122
1-[4-(2-methoxyphenoxy)butyl]-2-propan-2-ylbenzimidazole
CID 16996559
1-butyl-2-[(1S)-1-pyrrolidin-1-ylethyl]benzimidazole
CID 92735667
1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885088

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole?
The IUPAC name of 2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole (CID 96571436) is 2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole?
The canonical SMILES for 2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole is COc1ccccc1OCCn1c([C@H](C)N2CCCCCC2)nc2ccccc21.
What is the InChIKey of 2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole?
The InChIKey is NCKZCDKSTWKOLW-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O2/c1-19(26-15-9-3-4-10-16-26)24-25-20-11-5-6-12-21(20)27(24)17-18-29-23-14-8-7-13-22(23)28-2/h5-8,11-14,19H,3-4,9-10,15-18H2,1-2H3/t19-/m0/s1.
What are the key properties of 2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole?
2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole has a molecular weight of 393.53 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole is sourced from PubChem (CID 96571436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).