2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole

C25H33N3O — CID 18885294

IUPAC2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole
SMILESCc1ccc(OCCn2c(C(C)N3CCCCCC3)nc3ccccc32)c(C)c1
InChIInChI=1S/C25H33N3O/c1-19-12-13-24(20(2)18-19)29-17-16-28-23-11-7-6-10-22(23)26-25(28)21(3)27-14-8-4-5-9-15-27/h6-7,10-13,18,21H,4-5,8-9,14-17H2,1-3H3
InChIKeyGYHHAMXXQVPHQS-UHFFFAOYSA-N
MW391.56 g/mol
LogP5.67
Rot. Bonds6

About 2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole

2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole (PubChem CID 18885294) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole.

Molecular Properties

Compound Name2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole
PubChem CID18885294
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole
SMILESCc1ccc(OCCn2c(C(C)N3CCCCCC3)nc3ccccc32)c(C)c1
InChIInChI=1S/C25H33N3O/c1-19-12-13-24(20(2)18-19)29-17-16-28-23-11-7-6-10-22(23)26-25(28)21(3)27-14-8-4-5-9-15-27/h6-7,10-13,18,21H,4-5,8-9,14-17H2,1-3H3
InChIKeyGYHHAMXXQVPHQS-UHFFFAOYSA-N
XLogP5.67
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,5-dimethylphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885088
1-[2-(2,4-dimethylphenoxy)ethyl]-2-propan-2-ylbenzimidazole
CID 16996509
2-[(1S)-1-(azepan-1-yl)ethyl]-1-[2-(2-methoxyphenoxy)ethyl]benzimidazole
CID 96571436
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
N-[1-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16969352
1-[2-(2,4-dimethylphenoxy)ethyl]-2-[1-(6-methoxynaphthalen-2-yl)ethyl]benzimidazole
CID 16996324
2-[1-(azepan-1-yl)ethyl]-1-butylbenzimidazole
CID 18885259
4-[1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]morpholine
CID 18885104
2-[1-(azepan-1-yl)ethyl]-1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazole
CID 18885319
1-butyl-2-[(1S)-1-pyrrolidin-1-ylethyl]benzimidazole
CID 92735667
1-[4-(4-methoxyphenoxy)butyl]-2-(1-pyrrolidin-1-ylethyl)benzimidazole
CID 18885098

Frequently Asked Questions

What is the IUPAC name of 2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole?
The IUPAC name of 2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole (CID 18885294) is 2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole.
What is the SMILES notation for 2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole?
The canonical SMILES for 2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole is Cc1ccc(OCCn2c(C(C)N3CCCCCC3)nc3ccccc32)c(C)c1.
What is the InChIKey of 2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole?
The InChIKey is GYHHAMXXQVPHQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-19-12-13-24(20(2)18-19)29-17-16-28-23-11-7-6-10-22(23)26-25(28)21(3)27-14-8-4-5-9-15-27/h6-7,10-13,18,21H,4-5,8-9,14-17H2,1-3H3.
What are the key properties of 2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole?
2-[1-(azepan-1-yl)ethyl]-1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole has a molecular weight of 391.56 g/mol, XLogP of 5.67, 6 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-[2-(2,4-dimethylphenoxy)ethyl]benzimidazole is sourced from PubChem (CID 18885294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).