2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid

C22H24N4O3 — CID 15956450

IUPAC2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(CC(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C22H24N4O3/c1-15(2)11-12-24-17-8-4-3-7-16(17)23-20(24)13-25-18-9-5-6-10-19(18)26(22(25)29)14-21(27)28/h3-10,15H,11-14H2,1-2H3,(H,27,28)
InChIKeyUQYQVUHMBQUDEB-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.33
Rot. Bonds7

About 2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid

2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid (PubChem CID 15956450) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid
PubChem CID15956450
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid
SMILESCC(C)CCn1c(Cn2c(=O)n(CC(=O)O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C22H24N4O3/c1-15(2)11-12-24-17-8-4-3-7-16(17)23-20(24)13-25-18-9-5-6-10-19(18)26(22(25)29)14-21(27)28/h3-10,15H,11-14H2,1-2H3,(H,27,28)
InChIKeyUQYQVUHMBQUDEB-UHFFFAOYSA-N
XLogP3.33
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid (CID 15956450) is 2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid is CC(C)CCn1c(Cn2c(=O)n(CC(=O)O)c3ccccc32)nc2ccccc21.
What is the InChIKey of 2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid?
The InChIKey is UQYQVUHMBQUDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-15(2)11-12-24-17-8-4-3-7-16(17)23-20(24)13-25-18-9-5-6-10-19(18)26(22(25)29)14-21(27)28/h3-10,15H,11-14H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid?
2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid has a molecular weight of 392.46 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 15956450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).