3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

C15H15N3O3 — CID 76994692

IUPAC3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCn1ccnc1CNC(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H15N3O3/c1-18-9-8-16-13(18)10-17-15(21)12-5-2-11(3-6-12)4-7-14(19)20/h2-9H,10H2,1H3,(H,17,21)(H,19,20)
InChIKeyKOUPJHXFPZEVRG-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.45
Rot. Bonds5

About 3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid

3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 76994692) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID76994692
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCn1ccnc1CNC(=O)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H15N3O3/c1-18-9-8-16-13(18)10-17-15(21)12-5-2-11(3-6-12)4-7-14(19)20/h2-9H,10H2,1H3,(H,17,21)(H,19,20)
InChIKeyKOUPJHXFPZEVRG-UHFFFAOYSA-N
XLogP1.45
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76994691
4-(bromomethyl)-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 102851668
2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]quinoxaline-6-carboxamide
CID 110440656
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
N-[(1-methylimidazol-2-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 110446701
4-amino-3-fluoro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 63295986
3-bromo-4-chloro-N-[(1-methylimidazol-2-yl)methyl]benzamide
CID 113329947
3-[4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907016
2-[(1-methylimidazol-2-yl)methylamino]-2-oxoacetic acid
CID 63292500
3,6-dichloro-N-[(1-methylimidazol-2-yl)methyl]pyridine-2-carboxamide
CID 63236046
N-[(1-methylimidazol-2-yl)methyl]-1H-indazole-5-carboxamide
CID 110468627

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid (CID 76994692) is 3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is Cn1ccnc1CNC(=O)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is KOUPJHXFPZEVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-18-9-8-16-13(18)10-17-15(21)12-5-2-11(3-6-12)4-7-14(19)20/h2-9H,10H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid?
3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 285.30 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1-methylimidazol-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76994692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).