1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one

C25H28N4O2 — CID 23551348

IUPAC1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one
SMILESC=C(C)n1c(=O)n(Cc2nc3cc(C(C)=O)ccc3n2CCC(C)C)c2ccccc21
InChIInChI=1S/C25H28N4O2/c1-16(2)12-13-27-21-11-10-19(18(5)30)14-20(21)26-24(27)15-28-22-8-6-7-9-23(22)29(17(3)4)25(28)31/h6-11,14,16H,3,12-13,15H2,1-2,4-5H3
InChIKeyYCKUFGKOFWDVBM-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.94
Rot. Bonds7

About 1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one

1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one (PubChem CID 23551348) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one
PubChem CID23551348
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one
SMILESC=C(C)n1c(=O)n(Cc2nc3cc(C(C)=O)ccc3n2CCC(C)C)c2ccccc21
InChIInChI=1S/C25H28N4O2/c1-16(2)12-13-27-21-11-10-19(18(5)30)14-20(21)26-24(27)15-28-22-8-6-7-9-23(22)29(17(3)4)25(28)31/h6-11,14,16H,3,12-13,15H2,1-2,4-5H3
InChIKeyYCKUFGKOFWDVBM-UHFFFAOYSA-N
XLogP4.94
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one (CID 23551348) is 1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one is C=C(C)n1c(=O)n(Cc2nc3cc(C(C)=O)ccc3n2CCC(C)C)c2ccccc21.
What is the InChIKey of 1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
The InChIKey is YCKUFGKOFWDVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-16(2)12-13-27-21-11-10-19(18(5)30)14-20(21)26-24(27)15-28-22-8-6-7-9-23(22)29(17(3)4)25(28)31/h6-11,14,16H,3,12-13,15H2,1-2,4-5H3.
What are the key properties of 1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one has a molecular weight of 416.53 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-acetyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one is sourced from PubChem (CID 23551348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).