ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate

C15H15N3O3 — CID 81252099

IUPACethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)n2ccnc2)cc1
InChIInChI=1S/C15H15N3O3/c1-2-21-14(19)8-5-12-3-6-13(7-4-12)17-15(20)18-10-9-16-11-18/h3-11H,2H2,1H3,(H,17,20)/b8-5+
InChIKeyNBWNEYJWPUKXGG-VMPITWQZSA-N
MW285.30 g/mol
LogP2.54
Rot. Bonds4

About ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate

ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate (PubChem CID 81252099) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate
PubChem CID81252099
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Nameethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)n2ccnc2)cc1
InChIInChI=1S/C15H15N3O3/c1-2-21-14(19)8-5-12-3-6-13(7-4-12)17-15(20)18-10-9-16-11-18/h3-11H,2H2,1H3,(H,17,20)/b8-5+
InChIKeyNBWNEYJWPUKXGG-VMPITWQZSA-N
XLogP2.54
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-(thiomorpholine-4-carbonylamino)phenyl]prop-2-enoate
CID 47040152
ethyl (E)-3-[4-[[2-(3-methyl-4-pyridinyl)acetyl]amino]phenyl]prop-2-enoate
CID 86801211
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 94163940
ethyl (E)-3-[4-[[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 39692779
ethyl (E)-3-[4-[(2-amino-3-methoxypropanoyl)amino]phenyl]prop-2-enoate
CID 81071877
ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate
CID 47040204
ethyl (E)-3-[4-[(4-pyrazol-1-ylphenyl)methylcarbamoylamino]phenyl]prop-2-enoate
CID 47040148
ethyl (E)-3-[4-[[7,11-bis[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]anilino]-2,4,6,8,10,12,13-heptazatricyclo[7.3.1.05,13]trideca-1(12),2,4,6,8,10-hexaen-3-yl]amino]phenyl]prop-2-enoate
CID 15982465
ethyl (E)-3-[4-[[2-(2-methylphenyl)acetyl]amino]phenyl]prop-2-enoate
CID 27902551
N-[4-(dimethylamino)phenyl]imidazole-1-carboxamide
CID 81257453

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate (CID 81252099) is ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)n2ccnc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate?
The InChIKey is NBWNEYJWPUKXGG-VMPITWQZSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-2-21-14(19)8-5-12-3-6-13(7-4-12)17-15(20)18-10-9-16-11-18/h3-11H,2H2,1H3,(H,17,20)/b8-5+.
What are the key properties of ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate?
ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate has a molecular weight of 285.30 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(imidazole-1-carbonylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 81252099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).