3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid

C12H15N3O3 — CID 82068264

IUPAC3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
SMILESCOCc1nc2c(N)cccc2n1CCC(=O)O
InChIInChI=1S/C12H15N3O3/c1-18-7-10-14-12-8(13)3-2-4-9(12)15(10)6-5-11(16)17/h2-4H,5-7,13H2,1H3,(H,16,17)
InChIKeyUBLXGWUWIAYWIO-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.24
Rot. Bonds5

About 3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid

3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid (PubChem CID 82068264) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
PubChem CID82068264
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
SMILESCOCc1nc2c(N)cccc2n1CCC(=O)O
InChIInChI=1S/C12H15N3O3/c1-18-7-10-14-12-8(13)3-2-4-9(12)15(10)6-5-11(16)17/h2-4H,5-7,13H2,1H3,(H,16,17)
InChIKeyUBLXGWUWIAYWIO-UHFFFAOYSA-N
XLogP1.24
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propan-1-ol
CID 82068272
3-(4-amino-2-butylbenzimidazol-1-yl)propanoic acid
CID 82067392
cyclopentyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]acetate
CID 82068240
3-(4-amino-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
CID 82068172
2-(4-amino-2-ethylbenzimidazol-1-yl)acetic acid
CID 82067202
2-(4-amino-2-propylbenzimidazol-1-yl)acetic acid
CID 67202043
2-methylpropyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoate
CID 82068237
ethyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
CID 82068224
3-[5,6-dichloro-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 82003895
3-[5,6-dimethoxy-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid
CID 61365700
propyl 2-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]butanoate
CID 82068229
3-(2-amino-4-bromobenzimidazol-1-yl)propanoic acid
CID 84739104

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid (CID 82068264) is 3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid is COCc1nc2c(N)cccc2n1CCC(=O)O.
What is the InChIKey of 3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is UBLXGWUWIAYWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-18-7-10-14-12-8(13)3-2-4-9(12)15(10)6-5-11(16)17/h2-4H,5-7,13H2,1H3,(H,16,17).
What are the key properties of 3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid?
3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 82068264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).