(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide

C17H16N4O2 — CID 135976598

IUPAC(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
SMILESN/C(=N\N=C\c1ccc(O)cc1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H16N4O2/c18-17(21-19-12-14-6-9-15(22)10-7-14)20-16(23)11-8-13-4-2-1-3-5-13/h1-12,22H,(H3,18,20,21,23)/b11-8+,19-12+
InChIKeyZVTSJCSFVKUSNX-GGNBMFIYSA-N
MW308.34 g/mol
LogP1.87
Rot. Bonds4

About (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide

(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide (PubChem CID 135976598) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
PubChem CID135976598
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
SMILESN/C(=N\N=C\c1ccc(O)cc1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H16N4O2/c18-17(21-19-12-14-6-9-15(22)10-7-14)20-16(23)11-8-13-4-2-1-3-5-13/h1-12,22H,(H3,18,20,21,23)/b11-8+,19-12+
InChIKeyZVTSJCSFVKUSNX-GGNBMFIYSA-N
XLogP1.87
TPSA100.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135976610
(E)-N-[N-[(Z)-(4-fluorophenyl)methyleneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136195489
(E)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-phenylprop-2-enamide
CID 136276906
(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135976609
2-(2-(4-Hydroxybenzylidene)hydrazinyl)-6-methylpyrimidin-4-ol
CID 135470823
3-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135409374
(E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976599
(E)-N-[(E)-N'-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976605
(E)-N-[N-[(Z)-(4-hydroxyphenyl)methyleneamino]carbamimidoyl]-3-phenyl-prop-2-enamide
CID 136195477
(E)-N-[N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenyl-prop-2-enamide
CID 136195478
(E)-N-[N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenyl-prop-2-enamide
CID 136195484
(E)-N-[N-[(Z)-(4-hydroxyphenyl)methyleneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136195488

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide (CID 135976598) is (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide is N/C(=N\N=C\c1ccc(O)cc1)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
The InChIKey is ZVTSJCSFVKUSNX-GGNBMFIYSA-N. The full InChI is InChI=1S/C17H16N4O2/c18-17(21-19-12-14-6-9-15(22)10-7-14)20-16(23)11-8-13-4-2-1-3-5-13/h1-12,22H,(H3,18,20,21,23)/b11-8+,19-12+.
What are the key properties of (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide has a molecular weight of 308.34 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 135976598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).