3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid

C14H18N2O5 — CID 61365700

IUPAC3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
SMILESCOCc1nc2cc(OC)c(OC)cc2n1CCC(=O)O
InChIInChI=1S/C14H18N2O5/c1-19-8-13-15-9-6-11(20-2)12(21-3)7-10(9)16(13)5-4-14(17)18/h6-7H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyYCYPUMBWWINYGY-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.67
Rot. Bonds7

About 3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid

3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid (PubChem CID 61365700) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
PubChem CID61365700
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
SMILESCOCc1nc2cc(OC)c(OC)cc2n1CCC(=O)O
InChIInChI=1S/C14H18N2O5/c1-19-8-13-15-9-6-11(20-2)12(21-3)7-10(9)16(13)5-4-14(17)18/h6-7H,4-5,8H2,1-3H3,(H,17,18)
InChIKeyYCYPUMBWWINYGY-UHFFFAOYSA-N
XLogP1.67
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[5,6-dichloro-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 82003895
4-(2-ethyl-5,6-dimethoxybenzimidazol-1-yl)butanoic acid
CID 82150037
3-[2-[(1S)-1-hydroxyethyl]-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
CID 66262870
3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid
CID 115949439
3-[2-(1-aminopropyl)-5,6-dimethoxybenzimidazol-1-yl]propanoic acid
CID 82025004
2-(2-ethyl-5,6-dimethoxybenzimidazol-1-yl)acetic acid
CID 61364519
3-[5,6-difluoro-2-(2-methoxyethyl)benzimidazol-1-yl]propanoic acid
CID 62805309
N-(2-aminoethyl)-3-[2-(methoxymethyl)-5,6-dimethylbenzimidazol-1-yl]propanamide
CID 82150228
2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole
CID 83007863
3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 82068264
2-[2-(2-chloroethyl)-5,6-dimethoxybenzimidazol-1-yl]acetamide
CID 83008544
4-[6-bromo-2-(methoxymethyl)imidazo[4,5-b]pyridin-3-yl]butanoic acid
CID 82070623

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid (CID 61365700) is 3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid is COCc1nc2cc(OC)c(OC)cc2n1CCC(=O)O.
What is the InChIKey of 3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is YCYPUMBWWINYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-19-8-13-15-9-6-11(20-2)12(21-3)7-10(9)16(13)5-4-14(17)18/h6-7H,4-5,8H2,1-3H3,(H,17,18).
What are the key properties of 3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid?
3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 61365700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).