ethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate

C15H18N4O3 — CID 6460733

IUPACethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C15H18N4O3/c1-2-22-14(20)11-3-5-12(6-4-11)19-15(21)17-8-7-13-9-16-10-18-13/h3-6,9-10H,2,7-8H2,1H3,(H,16,18)(H2,17,19,21)
InChIKeyHSKMZMIGPNYOKE-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.95
Rot. Bonds6

About ethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate

ethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate (PubChem CID 6460733) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate
PubChem CID6460733
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Nameethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NCCc2cnc[nH]2)cc1
InChIInChI=1S/C15H18N4O3/c1-2-22-14(20)11-3-5-12(6-4-11)19-15(21)17-8-7-13-9-16-10-18-13/h3-6,9-10H,2,7-8H2,1H3,(H,16,18)(H2,17,19,21)
InChIKeyHSKMZMIGPNYOKE-UHFFFAOYSA-N
XLogP1.95
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate?
The IUPAC name of ethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate (CID 6460733) is ethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)NCCc2cnc[nH]2)cc1.
What is the InChIKey of ethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate?
The InChIKey is HSKMZMIGPNYOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-2-22-14(20)11-3-5-12(6-4-11)19-15(21)17-8-7-13-9-16-10-18-13/h3-6,9-10H,2,7-8H2,1H3,(H,16,18)(H2,17,19,21).
What are the key properties of ethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate?
ethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate has a molecular weight of 302.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]benzoate is sourced from PubChem (CID 6460733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).