ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate

C16H19N3O2 — CID 66164081

IUPACethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1cncn1C1CC1
InChIInChI=1S/C16H19N3O2/c1-2-21-16(20)14-5-3-4-6-15(14)18-10-13-9-17-11-19(13)12-7-8-12/h3-6,9,11-12,18H,2,7-8,10H2,1H3
InChIKeyUYMMNLMRLFTHST-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.01
Rot. Bonds6

About ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate

ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate (PubChem CID 66164081) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate
PubChem CID66164081
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nameethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate
SMILESCCOC(=O)c1ccccc1NCc1cncn1C1CC1
InChIInChI=1S/C16H19N3O2/c1-2-21-16(20)14-5-3-4-6-15(14)18-10-13-9-17-11-19(13)12-7-8-12/h3-6,9,11-12,18H,2,7-8,10H2,1H3
InChIKeyUYMMNLMRLFTHST-UHFFFAOYSA-N
XLogP3.01
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylsulfonylaniline
CID 66162319
N-[(3-cyclopropylimidazol-4-yl)methyl]-2-ethylsulfanylaniline
CID 66164331
ethyl 2-(1,3-thiazol-5-ylmethylamino)benzoate
CID 55109855
ethyl 2-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43663374
ethyl 2-(cyclopropylamino)benzoate
CID 103438878
2-[(3-cyclopropylimidazol-4-yl)methylamino]-6-methylbenzonitrile
CID 107803669
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66412680
ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate
CID 66397344
ethyl 2-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzoate
CID 43322154
4-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-2-methylaniline
CID 66162669
2-bromo-N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylaniline
CID 82761082

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate?
The IUPAC name of ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate (CID 66164081) is ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate?
The canonical SMILES for ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate is CCOC(=O)c1ccccc1NCc1cncn1C1CC1.
What is the InChIKey of ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate?
The InChIKey is UYMMNLMRLFTHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-21-16(20)14-5-3-4-6-15(14)18-10-13-9-17-11-19(13)12-7-8-12/h3-6,9,11-12,18H,2,7-8,10H2,1H3.
What are the key properties of ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate?
ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate has a molecular weight of 285.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyclopropylimidazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 66164081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).