(E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide

C18H18N4O2 — CID 135976599

IUPAC(E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
SMILESC/C(=N\N=C(/N)NC(=O)/C=C/c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C18H18N4O2/c1-13(15-8-10-16(23)11-9-15)21-22-18(19)20-17(24)12-7-14-5-3-2-4-6-14/h2-12,23H,1H3,(H3,19,20,22,24)/b12-7+,21-13+
InChIKeyHHEUXWQMCFZYHW-VPQCTDNWSA-N
MW322.37 g/mol
LogP2.26
Rot. Bonds4

About (E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide

(E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide (PubChem CID 135976599) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
PubChem CID135976599
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
SMILESC/C(=N\N=C(/N)NC(=O)/C=C/c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C18H18N4O2/c1-13(15-8-10-16(23)11-9-15)21-22-18(19)20-17(24)12-7-14-5-3-2-4-6-14/h2-12,23H,1H3,(H3,19,20,22,24)/b12-7+,21-13+
InChIKeyHHEUXWQMCFZYHW-VPQCTDNWSA-N
XLogP2.26
TPSA100.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.26
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-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135976609
(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976598
(E)-N-[(E)-N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976604
(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-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]-3-phenyl-prop-2-enamide
CID 136195483
(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
(E)-N-[N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 172934785
(E)-N-[N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 172964208
(E)-N-[N'-[(E)-1-(2-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 172964213

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide (CID 135976599) is (E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide is C/C(=N\N=C(/N)NC(=O)/C=C/c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of (E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
The InChIKey is HHEUXWQMCFZYHW-VPQCTDNWSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-13(15-8-10-16(23)11-9-15)21-22-18(19)20-17(24)12-7-14-5-3-2-4-6-14/h2-12,23H,1H3,(H3,19,20,22,24)/b12-7+,21-13+.
What are the key properties of (E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide?
(E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide has a molecular weight of 322.37 g/mol, XLogP of 2.26, 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)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 135976599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).