1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea

C17H18BrN3O — CID 77105267

IUPAC1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESC/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3O/c1-11-5-4-6-12(2)16(11)19-17(22)21-20-13(3)14-7-9-15(18)10-8-14/h4-10H,1-3H3,(H2,19,21,22)/b20-13+
InChIKeyHHIPDIHTXYSZPD-DEDYPNTBSA-N
MW360.26 g/mol
LogP4.61
Rot. Bonds3

About 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea

1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea (PubChem CID 77105267) has the molecular formula C17H18BrN3O and a molecular weight of 360.26 g/mol. Its IUPAC name is 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea
PubChem CID77105267
Molecular FormulaC17H18BrN3O
Molecular Weight360.26 g/mol
Exact Mass359.06
IUPAC Name1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESC/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3O/c1-11-5-4-6-12(2)16(11)19-17(22)21-20-13(3)14-7-9-15(18)10-8-14/h4-10H,1-3H3,(H2,19,21,22)/b20-13+
InChIKeyHHIPDIHTXYSZPD-DEDYPNTBSA-N
XLogP4.61
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)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-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea (CID 77105267) is 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea is C/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccc(Br)cc1.
What is the InChIKey of 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea?
The InChIKey is HHIPDIHTXYSZPD-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H18BrN3O/c1-11-5-4-6-12(2)16(11)19-17(22)21-20-13(3)14-7-9-15(18)10-8-14/h4-10H,1-3H3,(H2,19,21,22)/b20-13+.
What are the key properties of 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea?
1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea has a molecular weight of 360.26 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 77105267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).