1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea

C16H17N3O3 — CID 135455143

IUPAC1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea
SMILESCCOc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1O
InChIInChI=1S/C16H17N3O3/c1-2-22-15-10-12(8-9-14(15)20)11-17-19-16(21)18-13-6-4-3-5-7-13/h3-11,20H,2H2,1H3,(H2,18,19,21)/b17-11+
InChIKeyROXQNGAPGNPHRB-GZTJUZNOSA-N
MW299.33 g/mol
LogP2.95
Rot. Bonds5

About 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea

1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea (PubChem CID 135455143) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea.

Molecular Properties

Compound Name1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea
PubChem CID135455143
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea
SMILESCCOc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1O
InChIInChI=1S/C16H17N3O3/c1-2-22-15-10-12(8-9-14(15)20)11-17-19-16(21)18-13-6-4-3-5-7-13/h3-11,20H,2H2,1H3,(H2,18,19,21)/b17-11+
InChIKeyROXQNGAPGNPHRB-GZTJUZNOSA-N
XLogP2.95
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.95
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea?
The IUPAC name of 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea (CID 135455143) is 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea.
What is the SMILES notation for 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea?
The canonical SMILES for 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea is CCOc1cc(/C=N/NC(=O)Nc2ccccc2)ccc1O.
What is the InChIKey of 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea?
The InChIKey is ROXQNGAPGNPHRB-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-2-22-15-10-12(8-9-14(15)20)11-17-19-16(21)18-13-6-4-3-5-7-13/h3-11,20H,2H2,1H3,(H2,18,19,21)/b17-11+.
What are the key properties of 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea?
1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea has a molecular weight of 299.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylurea is sourced from PubChem (CID 135455143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).