ethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate

C14H17N3O2 — CID 136558841

IUPACethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(N)c2)n(C)c1C
InChIInChI=1S/C14H17N3O2/c1-4-19-14(18)12-9(2)17(3)13(16-12)10-6-5-7-11(15)8-10/h5-8H,4,15H2,1-3H3
InChIKeyGCLQQLKQPOPHJS-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.15
Rot. Bonds3

About ethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate

ethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate (PubChem CID 136558841) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate
PubChem CID136558841
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate
SMILESCCOC(=O)c1nc(-c2cccc(N)c2)n(C)c1C
InChIInChI=1S/C14H17N3O2/c1-4-19-14(18)12-9(2)17(3)13(16-12)10-6-5-7-11(15)8-10/h5-8H,4,15H2,1-3H3
InChIKeyGCLQQLKQPOPHJS-UHFFFAOYSA-N
XLogP2.15
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate (CID 136558841) is ethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate is CCOC(=O)c1nc(-c2cccc(N)c2)n(C)c1C.
What is the InChIKey of ethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate?
The InChIKey is GCLQQLKQPOPHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-4-19-14(18)12-9(2)17(3)13(16-12)10-6-5-7-11(15)8-10/h5-8H,4,15H2,1-3H3.
What are the key properties of ethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate?
ethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-aminophenyl)-1,5-dimethylimidazole-4-carboxylate is sourced from PubChem (CID 136558841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).