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

C17H20N4O — CID 11695057

IUPAC1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESC/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccc(N)cc1
InChIInChI=1S/C17H20N4O/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,18H2,1-3H3,(H2,19,21,22)/b20-13+
InChIKeyPILHBUIWDAXSMG-DEDYPNTBSA-N
MW296.37 g/mol
LogP3.43
Rot. Bonds3

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

1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea (PubChem CID 11695057) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea
PubChem CID11695057
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESC/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccc(N)cc1
InChIInChI=1S/C17H20N4O/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,18H2,1-3H3,(H2,19,21,22)/b20-13+
InChIKeyPILHBUIWDAXSMG-DEDYPNTBSA-N
XLogP3.43
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea (CID 11695057) is 1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea is C/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccc(N)cc1.
What is the InChIKey of 1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea?
The InChIKey is PILHBUIWDAXSMG-DEDYPNTBSA-N. The full InChI is InChI=1S/C17H20N4O/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,18H2,1-3H3,(H2,19,21,22)/b20-13+.
What are the key properties of 1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea?
1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea has a molecular weight of 296.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-aminophenyl)ethylideneamino]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 11695057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).