1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea

C17H19N3O — CID 11543725

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea
SMILESC/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C17H19N3O/c1-12-8-7-9-13(2)16(12)18-17(21)20-19-14(3)15-10-5-4-6-11-15/h4-11H,1-3H3,(H2,18,20,21)/b19-14+
InChIKeyKSXKJGIFILUDRB-XMHGGMMESA-N
MW281.36 g/mol
LogP3.85
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea

1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea (PubChem CID 11543725) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea
PubChem CID11543725
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea
SMILESC/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccccc1
InChIInChI=1S/C17H19N3O/c1-12-8-7-9-13(2)16(12)18-17(21)20-19-14(3)15-10-5-4-6-11-15/h4-11H,1-3H3,(H2,18,20,21)/b19-14+
InChIKeyKSXKJGIFILUDRB-XMHGGMMESA-N
XLogP3.85
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea (CID 11543725) is 1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea is C/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccccc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea?
The InChIKey is KSXKJGIFILUDRB-XMHGGMMESA-N. The full InChI is InChI=1S/C17H19N3O/c1-12-8-7-9-13(2)16(12)18-17(21)20-19-14(3)15-10-5-4-6-11-15/h4-11H,1-3H3,(H2,18,20,21)/b19-14+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea?
1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea has a molecular weight of 281.36 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-1-phenylethylideneamino]urea is sourced from PubChem (CID 11543725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).