2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole

C21H26N4O — CID 58780378

IUPAC2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
SMILESCOc1ccccc1Cn1c(CN2CCCNCC2)nc2ccccc21
InChIInChI=1S/C21H26N4O/c1-26-20-10-5-2-7-17(20)15-25-19-9-4-3-8-18(19)23-21(25)16-24-13-6-11-22-12-14-24/h2-5,7-10,22H,6,11-16H2,1H3
InChIKeyGMUBUOGCHSVCLC-UHFFFAOYSA-N
MW350.47 g/mol
LogP2.89
Rot. Bonds5

About 2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole

2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole (PubChem CID 58780378) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
PubChem CID58780378
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole
SMILESCOc1ccccc1Cn1c(CN2CCCNCC2)nc2ccccc21
InChIInChI=1S/C21H26N4O/c1-26-20-10-5-2-7-17(20)15-25-19-9-4-3-8-18(19)23-21(25)16-24-13-6-11-22-12-14-24/h2-5,7-10,22H,6,11-16H2,1H3
InChIKeyGMUBUOGCHSVCLC-UHFFFAOYSA-N
XLogP2.89
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,4-diazepan-1-ylmethyl)-1-(2-methoxyethyl)benzimidazole
CID 62823945
2-[[4-[(2-fluoro-5-methoxyphenyl)methyl]piperazin-1-yl]methyl]-1-[(2-methoxyphenyl)methyl]benzimidazole
CID 10151959
1-ethyl-2-(piperazin-1-ylmethyl)benzimidazole
CID 62318122
1-[(2-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90664622
2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 18885363
1-[4-(2-methoxyphenoxy)butyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
CID 18885019
1-[(2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]benzimidazole
CID 16995895
1-[(2-methoxyphenyl)methyl]-2-methylbenzimidazole
CID 940002
2-(piperazin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazole
CID 62389155
2-(azepan-1-ylmethyl)-1-[4-(2-methoxyphenoxy)butyl]benzimidazole
CID 18885411
1-methyl-2-(1,4,7-triazonan-1-ylmethyl)benzimidazole
CID 70105474
1-[(2-methoxyphenyl)methyl]-2-[(4-methylphenoxy)methyl]benzimidazole
CID 16998195

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole?
The IUPAC name of 2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole (CID 58780378) is 2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole?
The canonical SMILES for 2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole is COc1ccccc1Cn1c(CN2CCCNCC2)nc2ccccc21.
What is the InChIKey of 2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole?
The InChIKey is GMUBUOGCHSVCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-26-20-10-5-2-7-17(20)15-25-19-9-4-3-8-18(19)23-21(25)16-24-13-6-11-22-12-14-24/h2-5,7-10,22H,6,11-16H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole?
2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole has a molecular weight of 350.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-ylmethyl)-1-[(2-methoxyphenyl)methyl]benzimidazole is sourced from PubChem (CID 58780378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).