2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid

C16H20N2O3 — CID 82333903

IUPAC2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid
SMILESCC(=O)CCn1c(CC(=O)O)nc2cc(C(C)C)ccc21
InChIInChI=1S/C16H20N2O3/c1-10(2)12-4-5-14-13(8-12)17-15(9-16(20)21)18(14)7-6-11(3)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyJJWRBRURPUOBAI-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.77
Rot. Bonds6

About 2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid

2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid (PubChem CID 82333903) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid
PubChem CID82333903
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid
SMILESCC(=O)CCn1c(CC(=O)O)nc2cc(C(C)C)ccc21
InChIInChI=1S/C16H20N2O3/c1-10(2)12-4-5-14-13(8-12)17-15(9-16(20)21)18(14)7-6-11(3)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,20,21)
InChIKeyJJWRBRURPUOBAI-UHFFFAOYSA-N
XLogP2.77
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(dimethylamino)ethyl]-5-propan-2-ylbenzimidazol-2-yl]acetic acid
CID 82333901
2-[5-ethoxy-1-(3-oxobutyl)benzimidazol-2-yl]acetic acid
CID 82334641
3-[1-(2-methylpropyl)-5-propan-2-ylbenzimidazol-2-yl]propanoic acid
CID 82333910
3-[5-chloro-1-(3-oxobutyl)benzimidazol-2-yl]propanoic acid
CID 82332498
4-[5-methyl-1-(3-oxobutyl)benzimidazol-2-yl]butanoic acid
CID 82332889
[1-(3-methylbutyl)-5-propan-2-ylbenzimidazol-2-yl]methanol
CID 82334160
4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333305
2-(chloromethyl)-5-propan-2-yl-1-propylbenzimidazole
CID 82334173
4-[2-(aminomethyl)-5-chlorobenzimidazol-1-yl]butan-2-one
CID 82332544
3-(1-pentyl-5-propan-2-ylbenzimidazol-2-yl)propan-1-ol
CID 82334105
[1-(2-methylpropyl)-5-propan-2-ylbenzimidazol-2-yl]methanol
CID 82334161
[1-(2-methylprop-2-enyl)-5-propan-2-ylbenzimidazol-2-yl]methanol
CID 82334164

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid (CID 82333903) is 2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid is CC(=O)CCn1c(CC(=O)O)nc2cc(C(C)C)ccc21.
What is the InChIKey of 2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid?
The InChIKey is JJWRBRURPUOBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(2)12-4-5-14-13(8-12)17-15(9-16(20)21)18(14)7-6-11(3)19/h4-5,8,10H,6-7,9H2,1-3H3,(H,20,21).
What are the key properties of 2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid?
2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid has a molecular weight of 288.35 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-oxobutyl)-5-propan-2-ylbenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 82333903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).