2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole

C27H37N3 — CID 18885639

IUPAC2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole
SMILESCc1cc(C)c(C)c(Cn2c(CCCN3CCCCCC3)nc3ccccc32)c1C
InChIInChI=1S/C27H37N3/c1-20-18-21(2)23(4)24(22(20)3)19-30-26-13-8-7-12-25(26)28-27(30)14-11-17-29-15-9-5-6-10-16-29/h7-8,12-13,18H,5-6,9-11,14-17,19H2,1-4H3
InChIKeyUGQFCBROZNTPJB-UHFFFAOYSA-N
MW403.61 g/mol
LogP6.13
Rot. Bonds6

About 2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole

2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole (PubChem CID 18885639) has the molecular formula C27H37N3 and a molecular weight of 403.61 g/mol. Its IUPAC name is 2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole
PubChem CID18885639
Molecular FormulaC27H37N3
Molecular Weight403.61 g/mol
Exact Mass403.30
IUPAC Name2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole
SMILESCc1cc(C)c(C)c(Cn2c(CCCN3CCCCCC3)nc3ccccc32)c1C
InChIInChI=1S/C27H37N3/c1-20-18-21(2)23(4)24(22(20)3)19-30-26-13-8-7-12-25(26)28-27(30)14-11-17-29-15-9-5-6-10-16-29/h7-8,12-13,18H,5-6,9-11,14-17,19H2,1-4H3
InChIKeyUGQFCBROZNTPJB-UHFFFAOYSA-N
XLogP6.13
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]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-chloro-6-fluorophenyl)methyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885542
2-[3-(azepan-1-yl)propyl]-1-[(3-chlorophenyl)methyl]benzimidazole
CID 18885630
2-[3-(azepan-1-yl)propyl]-1-[2-(2-methylphenoxy)ethyl]benzimidazole
CID 18885649
1-[3-(2,4-dimethylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885573
2-[3-(azepan-1-yl)propyl]-1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazole
CID 18885663
2-[3-(azepan-1-yl)propyl]-1-[4-(4-methylphenoxy)butyl]benzimidazole
CID 18885688
1-benzyl-2-[3-(4-methylpiperazin-1-yl)propyl]benzimidazole
CID 90040298
2-[3-(azepan-1-yl)propyl]-1-[2-(4-methoxyphenoxy)ethyl]benzimidazole
CID 18885665
1-[3-(4-methylphenoxy)propyl]-2-(3-pyrrolidin-1-ylpropyl)benzimidazole
CID 18885587
N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide
CID 16982208
N-[3-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 16981794
2-[3-(azepan-1-yl)propyl]-1-[4-(2-chlorophenoxy)butyl]benzimidazole
CID 18885679

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole?
The IUPAC name of 2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole (CID 18885639) is 2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole?
The canonical SMILES for 2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole is Cc1cc(C)c(C)c(Cn2c(CCCN3CCCCCC3)nc3ccccc32)c1C.
What is the InChIKey of 2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole?
The InChIKey is UGQFCBROZNTPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3/c1-20-18-21(2)23(4)24(22(20)3)19-30-26-13-8-7-12-25(26)28-27(30)14-11-17-29-15-9-5-6-10-16-29/h7-8,12-13,18H,5-6,9-11,14-17,19H2,1-4H3.
What are the key properties of 2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole?
2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole has a molecular weight of 403.61 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-yl)propyl]-1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazole is sourced from PubChem (CID 18885639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).