3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid

C15H15N3O3 — CID 77061481

IUPAC3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)NCCc2cnc[nH]2)c1
InChIInChI=1S/C15H15N3O3/c19-14(20)5-4-11-2-1-3-12(8-11)15(21)17-7-6-13-9-16-10-18-13/h1-5,8-10H,6-7H2,(H,16,18)(H,17,21)(H,19,20)
InChIKeyXSDOIAUXJUAHGM-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.48
Rot. Bonds6

About 3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid

3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 77061481) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID77061481
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(C(=O)NCCc2cnc[nH]2)c1
InChIInChI=1S/C15H15N3O3/c19-14(20)5-4-11-2-1-3-12(8-11)15(21)17-7-6-13-9-16-10-18-13/h1-5,8-10H,6-7H2,(H,16,18)(H,17,21)(H,19,20)
InChIKeyXSDOIAUXJUAHGM-UHFFFAOYSA-N
XLogP1.48
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxy-3-methylbutyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 70765860
3-(4-hydroxybut-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231169
(E)-3-[3-(2-carbamoyloxyethylcarbamoyl)phenyl]prop-2-enoic acid
CID 83203653
3-[3-(3-methylsulfonylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 76930306
4-(hydroxymethyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231177
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
2-hydrazinyl-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-4-carboxamide
CID 65236308
(E)-3-(4-aminophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]prop-2-enamide
CID 115344385
(E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 106383266
N-[2-(1H-imidazol-5-yl)ethyl]-1-benzothiophene-6-carboxamide
CID 91382735
N-[2-(1H-imidazol-5-yl)ethyl]-4-sulfamoylbenzamide
CID 10851318
5-[2-(1H-imidazol-5-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 104607670

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid (CID 77061481) is 3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(C(=O)NCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is XSDOIAUXJUAHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-14(20)5-4-11-2-1-3-12(8-11)15(21)17-7-6-13-9-16-10-18-13/h1-5,8-10H,6-7H2,(H,16,18)(H,17,21)(H,19,20).
What are the key properties of 3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid?
3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 285.30 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77061481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).