methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate

C15H17N3O3 — CID 75390339

IUPACmethyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate
SMILESCCc1nccn1CC(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H17N3O3/c1-3-13-16-7-8-18(13)10-14(19)17-12-6-4-5-11(9-12)15(20)21-2/h4-9H,3,10H2,1-2H3,(H,17,19)
InChIKeyKGBDRPGQOQGHRG-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.87
Rot. Bonds5

About methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate

methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate (PubChem CID 75390339) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate
PubChem CID75390339
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Namemethyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate
SMILESCCc1nccn1CC(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C15H17N3O3/c1-3-13-16-7-8-18(13)10-14(19)17-12-6-4-5-11(9-12)15(20)21-2/h4-9H,3,10H2,1-2H3,(H,17,19)
InChIKeyKGBDRPGQOQGHRG-UHFFFAOYSA-N
XLogP1.87
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate (CID 75390339) is methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate is CCc1nccn1CC(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate?
The InChIKey is KGBDRPGQOQGHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-3-13-16-7-8-18(13)10-14(19)17-12-6-4-5-11(9-12)15(20)21-2/h4-9H,3,10H2,1-2H3,(H,17,19).
What are the key properties of methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate?
methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate has a molecular weight of 287.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 75390339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).