1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

C25H30N4O — CID 20813973

IUPAC1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESC=Cc1ccc2c(c1)nc(Cn1c(=O)n(C(C)C)c3ccccc31)n2CCC(C)C
InChIInChI=1S/C25H30N4O/c1-6-19-11-12-21-20(15-19)26-24(27(21)14-13-17(2)3)16-28-22-9-7-8-10-23(22)29(18(4)5)25(28)30/h6-12,15,17-18H,1,13-14,16H2,2-5H3
InChIKeyQOXKMRFWRPBJNM-UHFFFAOYSA-N
MW402.54 g/mol
LogP5.47
Rot. Bonds7

About 1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one

1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (PubChem CID 20813973) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
PubChem CID20813973
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one
SMILESC=Cc1ccc2c(c1)nc(Cn1c(=O)n(C(C)C)c3ccccc31)n2CCC(C)C
InChIInChI=1S/C25H30N4O/c1-6-19-11-12-21-20(15-19)26-24(27(21)14-13-17(2)3)16-28-22-9-7-8-10-23(22)29(18(4)5)25(28)30/h6-12,15,17-18H,1,13-14,16H2,2-5H3
InChIKeyQOXKMRFWRPBJNM-UHFFFAOYSA-N
XLogP5.47
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The IUPAC name of 1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one (CID 20813973) is 1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one.
What is the SMILES notation for 1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is C=Cc1ccc2c(c1)nc(Cn1c(=O)n(C(C)C)c3ccccc31)n2CCC(C)C.
What is the InChIKey of 1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
The InChIKey is QOXKMRFWRPBJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O/c1-6-19-11-12-21-20(15-19)26-24(27(21)14-13-17(2)3)16-28-22-9-7-8-10-23(22)29(18(4)5)25(28)30/h6-12,15,17-18H,1,13-14,16H2,2-5H3.
What are the key properties of 1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one?
1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one has a molecular weight of 402.54 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-ethenyl-1-(3-methylbutyl)benzimidazol-2-yl]methyl]-3-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 20813973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).