1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea

C17H16N4O — CID 77105071

IUPAC1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C17H16N4O/c1-12-4-3-5-13(2)16(12)20-17(22)21-19-11-15-8-6-14(10-18)7-9-15/h3-9,11H,1-2H3,(H2,20,21,22)/b19-11+
InChIKeyPKMXDJNFSCMMCI-YBFXNURJSA-N
MW292.34 g/mol
LogP3.33
Rot. Bonds3

About 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea

1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (PubChem CID 77105071) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
PubChem CID77105071
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
SMILESCc1cccc(C)c1NC(=O)N/N=C/c1ccc(C#N)cc1
InChIInChI=1S/C17H16N4O/c1-12-4-3-5-13(2)16(12)20-17(22)21-19-11-15-8-6-14(10-18)7-9-15/h3-9,11H,1-2H3,(H2,20,21,22)/b19-11+
InChIKeyPKMXDJNFSCMMCI-YBFXNURJSA-N
XLogP3.33
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The IUPAC name of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea (CID 77105071) is 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea.
What is the SMILES notation for 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The canonical SMILES for 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(C#N)cc1.
What is the InChIKey of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
The InChIKey is PKMXDJNFSCMMCI-YBFXNURJSA-N. The full InChI is InChI=1S/C17H16N4O/c1-12-4-3-5-13(2)16(12)20-17(22)21-19-11-15-8-6-14(10-18)7-9-15/h3-9,11H,1-2H3,(H2,20,21,22)/b19-11+.
What are the key properties of 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea?
1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea has a molecular weight of 292.34 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-cyanophenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea is sourced from PubChem (CID 77105071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).