1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one

C22H22N4O2 — CID 11326302

IUPAC1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one
SMILESC=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCC(C)=O)c2ccccc21
InChIInChI=1S/C22H22N4O2/c1-15(2)26-20-11-7-6-10-19(20)25(22(26)28)14-21-23-17-8-4-5-9-18(17)24(21)13-12-16(3)27/h4-11H,1,12-14H2,2-3H3
InChIKeyWOYGFQGUUMUFKY-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.67
Rot. Bonds6

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

1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one (PubChem CID 11326302) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one
PubChem CID11326302
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one
SMILESC=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCC(C)=O)c2ccccc21
InChIInChI=1S/C22H22N4O2/c1-15(2)26-20-11-7-6-10-19(20)25(22(26)28)14-21-23-17-8-4-5-9-18(17)24(21)13-12-16(3)27/h4-11H,1,12-14H2,2-3H3
InChIKeyWOYGFQGUUMUFKY-UHFFFAOYSA-N
XLogP3.67
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one (CID 11326302) is 1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one is C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCC(C)=O)c2ccccc21.
What is the InChIKey of 1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
The InChIKey is WOYGFQGUUMUFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15(2)26-20-11-7-6-10-19(20)25(22(26)28)14-21-23-17-8-4-5-9-18(17)24(21)13-12-16(3)27/h4-11H,1,12-14H2,2-3H3.
What are the key properties of 1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one?
1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one has a molecular weight of 374.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-oxobutyl)benzimidazol-2-yl]methyl]-3-prop-1-en-2-ylbenzimidazol-2-one is sourced from PubChem (CID 11326302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).