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

C18H18N4O3 — CID 135976609

IUPAC(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N/C(N)=N/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C18H18N4O3/c1-25-16-9-4-13(5-10-16)6-11-17(24)21-18(19)22-20-12-14-2-7-15(23)8-3-14/h2-12,23H,1H3,(H3,19,21,22,24)/b11-6+,20-12+
InChIKeyCDBMCUQFHUFMNE-SUECVYDCSA-N
MW338.37 g/mol
LogP1.88
Rot. Bonds5

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

(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 135976609) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID135976609
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N/C(N)=N/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C18H18N4O3/c1-25-16-9-4-13(5-10-16)6-11-17(24)21-18(19)22-20-12-14-2-7-15(23)8-3-14/h2-12,23H,1H3,(H3,19,21,22,24)/b11-6+,20-12+
InChIKeyCDBMCUQFHUFMNE-SUECVYDCSA-N
XLogP1.88
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-Hydroxybenzaldehyde [5-(4-methoxybenzylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazone
CID 135472610
(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)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976600
(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976598
(E)-N-[(E)-N'-[(E)-1-(4-hydroxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976599
(E)-N-[(E)-N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976604
(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)-(3,4-dimethoxyphenyl)methyleneamino]carbamimidoyl]-3-phenyl-prop-2-enamide
CID 136195479
(E)-N-[N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]-3-phenyl-prop-2-enamide
CID 136195483
(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-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 135976609) is (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N/C(N)=N/N=C/c2ccc(O)cc2)cc1.
What is the InChIKey of (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is CDBMCUQFHUFMNE-SUECVYDCSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-25-16-9-4-13(5-10-16)6-11-17(24)21-18(19)22-20-12-14-2-7-15(23)8-3-14/h2-12,23H,1H3,(H3,19,21,22,24)/b11-6+,20-12+.
What are the key properties of (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 338.37 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 135976609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).