ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate

C15H15N5O2 — CID 171132043

IUPACethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CNn1cc(-c2ccccc2)nc1N
InChIInChI=1S/C15H15N5O2/c1-2-22-14(21)12(8-16)9-18-20-10-13(19-15(20)17)11-6-4-3-5-7-11/h3-7,9-10,18H,2H2,1H3,(H2,17,19)
InChIKeyCVPALGVOFRIZGE-UHFFFAOYSA-N
MW297.32 g/mol
LogP1.65
Rot. Bonds5

About ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate

ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate (PubChem CID 171132043) has the molecular formula C15H15N5O2 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate
PubChem CID171132043
Molecular FormulaC15H15N5O2
Molecular Weight297.32 g/mol
Exact Mass297.12
IUPAC Nameethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=CNn1cc(-c2ccccc2)nc1N
InChIInChI=1S/C15H15N5O2/c1-2-22-14(21)12(8-16)9-18-20-10-13(19-15(20)17)11-6-4-3-5-7-11/h3-7,9-10,18H,2H2,1H3,(H2,17,19)
InChIKeyCVPALGVOFRIZGE-UHFFFAOYSA-N
XLogP1.65
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-3-[(1-methyl-3-phenylpyrazol-5-yl)amino]prop-2-enoate
CID 165344492
ethyl (E)-2-cyano-3-[(4-phenyl-1H-pyrazol-5-yl)amino]prop-2-enoate
CID 24828379
ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate
CID 15192373
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl (E)-3-(1H-benzimidazol-2-ylamino)-2-cyanoprop-2-enoate
CID 12955102
ethyl (E)-2-cyano-3-[(6-methyl-2-pyridinyl)amino]prop-2-enoate
CID 8811343
ethyl (Z)-2-cyano-3-[(4-oxo-3H-quinazolin-2-yl)amino]prop-2-enoate
CID 135603706
ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
CID 70633577
ethyl 2-cyano-3-[2-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)hydrazinyl]prop-2-enoate
CID 84842180
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl 2-cyano-3-(2,6-dimethylanilino)prop-2-enoate
CID 70458010
ethyl (E)-2-cyano-3-(1H-indazol-3-ylamino)prop-2-enoate
CID 122360524

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate (CID 171132043) is ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=CNn1cc(-c2ccccc2)nc1N.
What is the InChIKey of ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate?
The InChIKey is CVPALGVOFRIZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2/c1-2-22-14(21)12(8-16)9-18-20-10-13(19-15(20)17)11-6-4-3-5-7-11/h3-7,9-10,18H,2H2,1H3,(H2,17,19).
What are the key properties of ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate?
ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate has a molecular weight of 297.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-amino-4-phenylimidazol-1-yl)amino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 171132043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).