[1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone

C25H31N5O — CID 167868544

IUPAC[1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone
SMILESCc1ccc(C)c(-n2cnc3cc(C(=O)N4CC(N5CCCN(C)CC5)C4)ccc32)c1
InChIInChI=1S/C25H31N5O/c1-18-5-6-19(2)24(13-18)30-17-26-22-14-20(7-8-23(22)30)25(31)29-15-21(16-29)28-10-4-9-27(3)11-12-28/h5-8,13-14,17,21H,4,9-12,15-16H2,1-3H3
InChIKeyXDVLGSQPJVASQF-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.10
Rot. Bonds3

About [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone

[1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone (PubChem CID 167868544) has the molecular formula C25H31N5O and a molecular weight of 417.56 g/mol. Its IUPAC name is [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone
PubChem CID167868544
Molecular FormulaC25H31N5O
Molecular Weight417.56 g/mol
Exact Mass417.25
IUPAC Name[1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone
SMILESCc1ccc(C)c(-n2cnc3cc(C(=O)N4CC(N5CCCN(C)CC5)C4)ccc32)c1
InChIInChI=1S/C25H31N5O/c1-18-5-6-19(2)24(13-18)30-17-26-22-14-20(7-8-23(22)30)25(31)29-15-21(16-29)28-10-4-9-27(3)11-12-28/h5-8,13-14,17,21H,4,9-12,15-16H2,1-3H3
InChIKeyXDVLGSQPJVASQF-UHFFFAOYSA-N
XLogP3.10
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone?
The IUPAC name of [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone (CID 167868544) is [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone?
The canonical SMILES for [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone is Cc1ccc(C)c(-n2cnc3cc(C(=O)N4CC(N5CCCN(C)CC5)C4)ccc32)c1.
What is the InChIKey of [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone?
The InChIKey is XDVLGSQPJVASQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O/c1-18-5-6-19(2)24(13-18)30-17-26-22-14-20(7-8-23(22)30)25(31)29-15-21(16-29)28-10-4-9-27(3)11-12-28/h5-8,13-14,17,21H,4,9-12,15-16H2,1-3H3.
What are the key properties of [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone?
[1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone has a molecular weight of 417.56 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dimethylphenyl)benzimidazol-5-yl]-[3-(4-methyl-1,4-diazepan-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 167868544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).