N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide

C28H29N5O2 — CID 11328821

IUPACN-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)CCn1c(Cn2c(=O)n(C(=O)NCc3ccccc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C28H29N5O2/c1-20(2)16-17-31-23-13-7-6-12-22(23)30-26(31)19-32-24-14-8-9-15-25(24)33(28(32)35)27(34)29-18-21-10-4-3-5-11-21/h3-15,20H,16-19H2,1-2H3,(H,29,34)
InChIKeyWQBSXSLCYWRMBN-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.01
Rot. Bonds7

About N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide

N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide (PubChem CID 11328821) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide
PubChem CID11328821
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC NameN-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide
SMILESCC(C)CCn1c(Cn2c(=O)n(C(=O)NCc3ccccc3)c3ccccc32)nc2ccccc21
InChIInChI=1S/C28H29N5O2/c1-20(2)16-17-31-23-13-7-6-12-22(23)30-26(31)19-32-24-14-8-9-15-25(24)33(28(32)35)27(34)29-18-21-10-4-3-5-11-21/h3-15,20H,16-19H2,1-2H3,(H,29,34)
InChIKeyWQBSXSLCYWRMBN-UHFFFAOYSA-N
XLogP5.01
TPSA73.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide (CID 11328821) is N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide is CC(C)CCn1c(Cn2c(=O)n(C(=O)NCc3ccccc3)c3ccccc32)nc2ccccc21.
What is the InChIKey of N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide?
The InChIKey is WQBSXSLCYWRMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-20(2)16-17-31-23-13-7-6-12-22(23)30-26(31)19-32-24-14-8-9-15-25(24)33(28(32)35)27(34)29-18-21-10-4-3-5-11-21/h3-15,20H,16-19H2,1-2H3,(H,29,34).
What are the key properties of N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide?
N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 11328821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).