ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate

C14H17N3O2 — CID 66118702

IUPACethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2cncn2C)c1
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)11-5-4-6-12(7-11)16-9-13-8-15-10-17(13)2/h4-8,10,16H,3,9H2,1-2H3
InChIKeyIQESFPSYLMTEHE-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.21
Rot. Bonds5

About ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate

ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate (PubChem CID 66118702) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate
PubChem CID66118702
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCc2cncn2C)c1
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)11-5-4-6-12(7-11)16-9-13-8-15-10-17(13)2/h4-8,10,16H,3,9H2,1-2H3
InChIKeyIQESFPSYLMTEHE-UHFFFAOYSA-N
XLogP2.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3-ethylimidazol-4-yl)methylamino]benzoate
CID 66133977
ethyl 3-(1H-imidazol-5-ylmethylamino)benzoate
CID 55108831
3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride
CID 154829073
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
methyl 2-fluoro-5-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118930
ethyl 3-acetamidobenzoate
CID 700589
ethyl 3-(cyanoamino)benzoate
CID 130015353
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
ethyl 3-[ethyl-(3-methylimidazole-4-carbonyl)amino]benzoate
CID 126807221
ethyl 3-[(2-amino-[1,3]thiazolo[5,4-b]pyridin-5-yl)methylamino]benzoate
CID 87813011

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate?
The IUPAC name of ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate (CID 66118702) is ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate?
The canonical SMILES for ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate is CCOC(=O)c1cccc(NCc2cncn2C)c1.
What is the InChIKey of ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate?
The InChIKey is IQESFPSYLMTEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-19-14(18)11-5-4-6-12(7-11)16-9-13-8-15-10-17(13)2/h4-8,10,16H,3,9H2,1-2H3.
What are the key properties of ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate?
ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate has a molecular weight of 259.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-methylimidazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 66118702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).