ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate

C13H15N3O2 — CID 55108831

IUPACethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(NCc2cnc[nH]2)c1
InChIInChI=1S/C13H15N3O2/c1-2-18-13(17)10-4-3-5-11(6-10)15-8-12-7-14-9-16-12/h3-7,9,15H,2,8H2,1H3,(H,14,16)
InChIKeyQTYMUSHUZXENGV-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.20
Rot. Bonds5

About ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate

ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate (PubChem CID 55108831) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
PubChem CID55108831
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Nameethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
SMILESCCOC(=O)c1cccc(NCc2cnc[nH]2)c1
InChIInChI=1S/C13H15N3O2/c1-2-18-13(17)10-4-3-5-11(6-10)15-8-12-7-14-9-16-12/h3-7,9,15H,2,8H2,1H3,(H,14,16)
InChIKeyQTYMUSHUZXENGV-UHFFFAOYSA-N
XLogP2.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(1H-imidazol-5-ylmethylamino)phenyl]ethanone
CID 117003485
ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118702
ethyl 3-[(2,6-difluorophenyl)methylamino]benzoate
CID 43321965
ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
CID 61319901
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate
CID 87813011
ethyl 3-[2-(tert-butylamino)ethylamino]benzoate
CID 107444793
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 107737654
ethyl 3-[(2-hydroxy-3-methoxyphenyl)methylamino]benzoate
CID 51047333

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate?
The IUPAC name of ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate (CID 55108831) is ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate.
What is the SMILES notation for ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate?
The canonical SMILES for ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate is CCOC(=O)c1cccc(NCc2cnc[nH]2)c1.
What is the InChIKey of ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate?
The InChIKey is QTYMUSHUZXENGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-2-18-13(17)10-4-3-5-11(6-10)15-8-12-7-14-9-16-12/h3-7,9,15H,2,8H2,1H3,(H,14,16).
What are the key properties of ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate?
ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate has a molecular weight of 245.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate is sourced from PubChem (CID 55108831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).