1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea

C21H19N3O4 — CID 18431146

IUPAC1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccccc2Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H19N3O4/c1-14-11-15(2)13-16(12-14)22-21(25)23-19-5-3-4-6-20(19)28-18-9-7-17(8-10-18)24(26)27/h3-13H,1-2H3,(H2,22,23,25)
InChIKeyYLCCRQWTIKEJQM-UHFFFAOYSA-N
MW377.40 g/mol
LogP5.65
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea

1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea (PubChem CID 18431146) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea
PubChem CID18431146
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccccc2Oc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C21H19N3O4/c1-14-11-15(2)13-16(12-14)22-21(25)23-19-5-3-4-6-20(19)28-18-9-7-17(8-10-18)24(26)27/h3-13H,1-2H3,(H2,22,23,25)
InChIKeyYLCCRQWTIKEJQM-UHFFFAOYSA-N
XLogP5.65
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.40
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]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-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea (CID 18431146) is 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea is Cc1cc(C)cc(NC(=O)Nc2ccccc2Oc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea?
The InChIKey is YLCCRQWTIKEJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-14-11-15(2)13-16(12-14)22-21(25)23-19-5-3-4-6-20(19)28-18-9-7-17(8-10-18)24(26)27/h3-13H,1-2H3,(H2,22,23,25).
What are the key properties of 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea?
1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea has a molecular weight of 377.40 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-[2-(4-nitrophenoxy)phenyl]urea is sourced from PubChem (CID 18431146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).