4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid

C15H18N2O3 — CID 82502143

IUPAC4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid
SMILESCc1nc2cc(C(=O)CCC(=O)O)ccc2n1C(C)C
InChIInChI=1S/C15H18N2O3/c1-9(2)17-10(3)16-12-8-11(4-5-13(12)17)14(18)6-7-15(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)
InChIKeyJEHGHBUTXSTSIJ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.97
Rot. Bonds5

About 4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid

4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid (PubChem CID 82502143) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid
PubChem CID82502143
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid
SMILESCc1nc2cc(C(=O)CCC(=O)O)ccc2n1C(C)C
InChIInChI=1S/C15H18N2O3/c1-9(2)17-10(3)16-12-8-11(4-5-13(12)17)14(18)6-7-15(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,19,20)
InChIKeyJEHGHBUTXSTSIJ-UHFFFAOYSA-N
XLogP2.97
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-2-(propan-2-ylamino)ethanone
CID 96679913
4-oxo-4-(1-propan-2-ylbenzimidazol-5-yl)butanoic acid
CID 82500461
2-methyl-1-pentan-3-ylbenzimidazole-5-carboxylic acid
CID 43322906
3-methyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]butan-1-one
CID 110800921
2,2-dimethyl-1-[4-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperazin-1-yl]propan-1-one
CID 110801500
3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propanal
CID 117332811
1-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)propan-2-ol
CID 117336784
1-(2-methyl-1-propan-2-ylbenzimidazole-5-carbonyl)piperidine-4-carboxamide
CID 110765911
3-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)butanal
CID 117362928
2-methyl-1-octan-2-ylbenzimidazole-5-carboxylic acid
CID 63549544
1-(1-hydroxy-4,4-dimethylpentan-3-yl)-2-methylbenzimidazole-5-carboxylic acid
CID 106352524
2-methyl-N-[(2-methyl-1-propan-2-ylbenzimidazol-5-yl)methyl]propanamide
CID 110786059

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid (CID 82502143) is 4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid is Cc1nc2cc(C(=O)CCC(=O)O)ccc2n1C(C)C.
What is the InChIKey of 4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid?
The InChIKey is JEHGHBUTXSTSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9(2)17-10(3)16-12-8-11(4-5-13(12)17)14(18)6-7-15(19)20/h4-5,8-9H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid?
4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid has a molecular weight of 274.32 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82502143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).