3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid

C15H15N3O3 — CID 76907421

IUPAC3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NC(=O)CCn2ccnc2)c1
InChIInChI=1S/C15H15N3O3/c19-14(6-8-18-9-7-16-11-18)17-13-3-1-2-12(10-13)4-5-15(20)21/h1-5,7,9-11H,6,8H2,(H,17,19)(H,20,21)
InChIKeyDIMLMKYKEUAUPX-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.01
Rot. Bonds6

About 3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid

3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid (PubChem CID 76907421) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid
PubChem CID76907421
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(NC(=O)CCn2ccnc2)c1
InChIInChI=1S/C15H15N3O3/c19-14(6-8-18-9-7-16-11-18)17-13-3-1-2-12(10-13)4-5-15(20)21/h1-5,7,9-11H,6,8H2,(H,17,19)(H,20,21)
InChIKeyDIMLMKYKEUAUPX-UHFFFAOYSA-N
XLogP2.01
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]phenyl]-3-imidazol-1-ylpropanamide
CID 166179492
(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
CID 115339757
N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
3-[3-(pyridine-4-carbonylamino)phenyl]prop-2-enoic acid
CID 76907802
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
N-(4-hydroxyphenyl)-3-imidazol-1-ylpropanamide
CID 28739593
4-acetyl-N-[3-(3-imidazol-1-ylpropanoylamino)phenyl]-1H-pyrrole-2-carboxamide
CID 47057941
N-(3-amino-4-chlorophenyl)-3-imidazol-1-ylpropanamide
CID 16791927
(E)-but-2-enedioic acid;N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
CID 131715267
bis(but-2-enedioic acid);N-(2,6-dimethylphenyl)-4-imidazol-1-ylbutanamide
CID 67910793
3-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907619
(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363020

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid (CID 76907421) is 3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(NC(=O)CCn2ccnc2)c1.
What is the InChIKey of 3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is DIMLMKYKEUAUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-14(6-8-18-9-7-16-11-18)17-13-3-1-2-12(10-13)4-5-15(20)21/h1-5,7,9-11H,6,8H2,(H,17,19)(H,20,21).
What are the key properties of 3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid?
3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).