methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate

C14H17N3O3 — CID 114528693

IUPACmethyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCc2nccn2C)c(N)c1
InChIInChI=1S/C14H17N3O3/c1-17-7-6-16-13(17)5-8-20-12-4-3-10(9-11(12)15)14(18)19-2/h3-4,6-7,9H,5,8,15H2,1-2H3
InChIKeyGFHNISHBRGBHSS-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.41
Rot. Bonds5

About methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate

methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate (PubChem CID 114528693) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate
PubChem CID114528693
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCc2nccn2C)c(N)c1
InChIInChI=1S/C14H17N3O3/c1-17-7-6-16-13(17)5-8-20-12-4-3-10(9-11(12)15)14(18)19-2/h3-4,6-7,9H,5,8,15H2,1-2H3
InChIKeyGFHNISHBRGBHSS-UHFFFAOYSA-N
XLogP1.41
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-[(1-methylimidazol-2-yl)methylamino]benzoate
CID 63296011
methyl 3-amino-4-propoxybenzoate
CID 43380309
methyl 3-amino-4-[2-(2-oxo-1-pyridinyl)ethoxy]benzoate
CID 82899166
methyl 4-amino-3-[2-(2-methylimidazol-1-yl)ethoxy]benzoate
CID 61493916
methyl 3-amino-4-(2-phenoxyethoxy)benzoate
CID 61305621
methyl 3-amino-4-(4,4,4-trifluorobutoxy)benzoate
CID 113326564
ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 82775115
methyl 3-amino-4-[2-(3-methylbutoxy)ethoxy]benzoate
CID 61484298
methyl 3-amino-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoate
CID 61305476
methyl 3-amino-4-(cyclobutylmethoxy)benzoate
CID 65459005
1-[2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanone
CID 114527954
methyl 4-[3-amino-5-cyano-1-[(1-methylimidazol-2-yl)methyl]pyrrol-2-yl]oxybenzoate
CID 100775025

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate?
The IUPAC name of methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate (CID 114528693) is methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate?
The canonical SMILES for methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate is COC(=O)c1ccc(OCCc2nccn2C)c(N)c1.
What is the InChIKey of methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate?
The InChIKey is GFHNISHBRGBHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-17-7-6-16-13(17)5-8-20-12-4-3-10(9-11(12)15)14(18)19-2/h3-4,6-7,9H,5,8,15H2,1-2H3.
What are the key properties of methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate?
methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate has a molecular weight of 275.31 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[2-(1-methylimidazol-2-yl)ethoxy]benzoate is sourced from PubChem (CID 114528693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).