3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid

C16H22N2O3 — CID 115949439

IUPAC3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid
SMILESCc1cc2nc(COC(C)C)n(CCC(=O)O)c2cc1C
InChIInChI=1S/C16H22N2O3/c1-10(2)21-9-15-17-13-7-11(3)12(4)8-14(13)18(15)6-5-16(19)20/h7-8,10H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyVYMFGQHRIZGADB-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.05
Rot. Bonds6

About 3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid

3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid (PubChem CID 115949439) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid
PubChem CID115949439
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid
SMILESCc1cc2nc(COC(C)C)n(CCC(=O)O)c2cc1C
InChIInChI=1S/C16H22N2O3/c1-10(2)21-9-15-17-13-7-11(3)12(4)8-14(13)18(15)6-5-16(19)20/h7-8,10H,5-6,9H2,1-4H3,(H,19,20)
InChIKeyVYMFGQHRIZGADB-UHFFFAOYSA-N
XLogP3.05
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 61365700
3-[5,6-dichloro-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 82003895
3-[5,6-dimethyl-2-(4-methylphenyl)benzimidazol-1-yl]propanoic acid
CID 94747971
4-[2-[(dimethylamino)methyl]-5,6-dimethylbenzimidazol-1-yl]butanoic acid
CID 82311942
N-(2-aminoethyl)-3-[2-(methoxymethyl)-5,6-dimethylbenzimidazol-1-yl]propanamide
CID 82150228
3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
CID 82145292
4-(2,5,6-trimethylbenzimidazol-1-yl)butanoic acid
CID 82150018
3-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]propanoic acid
CID 94748004
2-[5,6-dimethyl-2-(3-methylbutyl)benzimidazol-1-yl]acetic acid
CID 62336746
2-(2-ethyl-5,6-dimethylbenzimidazol-1-yl)acetic acid
CID 62336744
3-(5,6-dimethyl-2-pyridin-2-ylbenzimidazol-1-yl)propanoic acid
CID 82145355
3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
CID 66262870

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid (CID 115949439) is 3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid is Cc1cc2nc(COC(C)C)n(CCC(=O)O)c2cc1C.
What is the InChIKey of 3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is VYMFGQHRIZGADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(2)21-9-15-17-13-7-11(3)12(4)8-14(13)18(15)6-5-16(19)20/h7-8,10H,5-6,9H2,1-4H3,(H,19,20).
What are the key properties of 3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid?
3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 115949439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).