1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea

C18H21N3O3 — CID 146622142

IUPAC1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea
SMILESCC/C(=N\NC(=O)NCc1ccccc1)c1ccc(O)c(C)c1O
InChIInChI=1S/C18H21N3O3/c1-3-15(14-9-10-16(22)12(2)17(14)23)20-21-18(24)19-11-13-7-5-4-6-8-13/h4-10,22-23H,3,11H2,1-2H3,(H2,19,21,24)/b20-15+
InChIKeyUSCUSPKPIKUHDR-HMMYKYKNSA-N
MW327.38 g/mol
LogP3.02
Rot. Bonds5

About 1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea

1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea (PubChem CID 146622142) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea
PubChem CID146622142
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea
SMILESCC/C(=N\NC(=O)NCc1ccccc1)c1ccc(O)c(C)c1O
InChIInChI=1S/C18H21N3O3/c1-3-15(14-9-10-16(22)12(2)17(14)23)20-21-18(24)19-11-13-7-5-4-6-8-13/h4-10,22-23H,3,11H2,1-2H3,(H2,19,21,24)/b20-15+
InChIKeyUSCUSPKPIKUHDR-HMMYKYKNSA-N
XLogP3.02
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

Analyze 1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea?
The IUPAC name of 1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea (CID 146622142) is 1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea.
What is the SMILES notation for 1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea?
The canonical SMILES for 1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea is CC/C(=N\NC(=O)NCc1ccccc1)c1ccc(O)c(C)c1O.
What is the InChIKey of 1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea?
The InChIKey is USCUSPKPIKUHDR-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-3-15(14-9-10-16(22)12(2)17(14)23)20-21-18(24)19-11-13-7-5-4-6-8-13/h4-10,22-23H,3,11H2,1-2H3,(H2,19,21,24)/b20-15+.
What are the key properties of 1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea?
1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea has a molecular weight of 327.38 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-1-(2,4-dihydroxy-3-methylphenyl)propylideneamino]urea is sourced from PubChem (CID 146622142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).