2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid

C16H22N2O2 — CID 103499832

IUPAC2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid
SMILESCc1ccc2c(c1)nc(C(C)C(C)C(=O)O)n2C(C)C
InChIInChI=1S/C16H22N2O2/c1-9(2)18-14-7-6-10(3)8-13(14)17-15(18)11(4)12(5)16(19)20/h6-9,11-12H,1-5H3,(H,19,20)
InChIKeyGGJGCDJSAXVPDP-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.75
Rot. Bonds4

About 2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid

2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid (PubChem CID 103499832) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid
PubChem CID103499832
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid
SMILESCc1ccc2c(c1)nc(C(C)C(C)C(=O)O)n2C(C)C
InChIInChI=1S/C16H22N2O2/c1-9(2)18-14-7-6-10(3)8-13(14)17-15(18)11(4)12(5)16(19)20/h6-9,11-12H,1-5H3,(H,19,20)
InChIKeyGGJGCDJSAXVPDP-UHFFFAOYSA-N
XLogP3.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)propan-1-amine
CID 54919779
1-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)-3-methylsulfanylpropan-1-amine
CID 54919733
2-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)cyclopentane-1-carboxylic acid
CID 103979426
(5-methyl-1-propan-2-ylbenzimidazol-2-yl)methanamine
CID 60784993
2-(2-pentan-3-yl-1-propan-2-ylbenzimidazol-5-yl)acetic acid
CID 82142139
2-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 60785148
2-(1,6-dimethylbenzimidazol-2-yl)propanoic acid
CID 83849281
2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]-N-propylpropanamide
CID 61478328
2-[2-[(dimethylamino)methyl]-5-methylbenzimidazol-1-yl]butanoic acid
CID 82311003
ethyl 2-(5-bromo-1-propan-2-ylbenzimidazol-2-yl)butanoate
CID 79480803
4-(2-methyl-1-propan-2-ylbenzimidazol-5-yl)-4-oxobutanoic acid
CID 82502143
3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)propan-1-amine
CID 54919824

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid?
The IUPAC name of 2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid (CID 103499832) is 2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid.
What is the SMILES notation for 2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid?
The canonical SMILES for 2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid is Cc1ccc2c(c1)nc(C(C)C(C)C(=O)O)n2C(C)C.
What is the InChIKey of 2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid?
The InChIKey is GGJGCDJSAXVPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-9(2)18-14-7-6-10(3)8-13(14)17-15(18)11(4)12(5)16(19)20/h6-9,11-12H,1-5H3,(H,19,20).
What are the key properties of 2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid?
2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5-methyl-1-propan-2-ylbenzimidazol-2-yl)butanoic acid is sourced from PubChem (CID 103499832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).