ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate

C14H17N3O2 — CID 61405600

IUPACethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2ccnc2CC)c(N)c1
InChIInChI=1S/C14H17N3O2/c1-3-13-16-7-8-17(13)12-6-5-10(9-11(12)15)14(18)19-4-2/h5-9H,3-4,15H2,1-2H3
InChIKeyPWFLYDISCWBTKL-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.19
Rot. Bonds4

About ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate

ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate (PubChem CID 61405600) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate
PubChem CID61405600
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2ccnc2CC)c(N)c1
InChIInChI=1S/C14H17N3O2/c1-3-13-16-7-8-17(13)12-6-5-10(9-11(12)15)14(18)19-4-2/h5-9H,3-4,15H2,1-2H3
InChIKeyPWFLYDISCWBTKL-UHFFFAOYSA-N
XLogP2.19
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2-ethylimidazol-1-yl)benzoic acid
CID 61405550
3-amino-N-ethyl-4-(2-ethylimidazol-1-yl)benzamide
CID 82999412
2-(2-ethylimidazol-1-yl)-5-methylaniline
CID 61402224
ethyl 3-amino-4-(benzimidazol-1-yl)benzoate
CID 61311135
ethyl 4-amino-3-(2-pentan-3-ylimidazol-1-yl)benzoate
CID 59198635
2-(2-ethylimidazol-1-yl)-5-nitroaniline
CID 55080396
ethyl 3-amino-4-(4-methylpyrazol-1-yl)benzoate
CID 61311701
ethyl 3-amino-4-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 61311140
ethyl 3-[1-[2-amino-4-(1,1-difluoropropyl)phenyl]imidazol-2-yl]propanoate
CID 162555278
ethyl 4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
CID 82775115
2-(2-ethylimidazol-1-yl)-5-fluorobenzamide
CID 63810233
2-(2-ethylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 63812006

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate?
The IUPAC name of ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate (CID 61405600) is ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate?
The canonical SMILES for ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate is CCOC(=O)c1ccc(-n2ccnc2CC)c(N)c1.
What is the InChIKey of ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate?
The InChIKey is PWFLYDISCWBTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-13-16-7-8-17(13)12-6-5-10(9-11(12)15)14(18)19-4-2/h5-9H,3-4,15H2,1-2H3.
What are the key properties of ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate?
ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-(2-ethylimidazol-1-yl)benzoate is sourced from PubChem (CID 61405600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).