[(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea

C16H17N3O2 — CID 10802917

IUPAC[(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea
SMILESCc1ccc(Oc2ccc(/C=N/NC(N)=O)cc2)cc1C
InChIInChI=1S/C16H17N3O2/c1-11-3-6-15(9-12(11)2)21-14-7-4-13(5-8-14)10-18-19-16(17)20/h3-10H,1-2H3,(H3,17,19,20)/b18-10+
InChIKeyKXWLCZMCPCGOBD-VCHYOVAHSA-N
MW283.33 g/mol
LogP3.10
Rot. Bonds4

About [(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea

[(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea (PubChem CID 10802917) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is [(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea.

Molecular Properties

Compound Name[(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea
PubChem CID10802917
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name[(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea
SMILESCc1ccc(Oc2ccc(/C=N/NC(N)=O)cc2)cc1C
InChIInChI=1S/C16H17N3O2/c1-11-3-6-15(9-12(11)2)21-14-7-4-13(5-8-14)10-18-19-16(17)20/h3-10H,1-2H3,(H3,17,19,20)/b18-10+
InChIKeyKXWLCZMCPCGOBD-VCHYOVAHSA-N
XLogP3.10
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.10
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 [(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea?
The IUPAC name of [(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea (CID 10802917) is [(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea.
What is the SMILES notation for [(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea?
The canonical SMILES for [(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea is Cc1ccc(Oc2ccc(/C=N/NC(N)=O)cc2)cc1C.
What is the InChIKey of [(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea?
The InChIKey is KXWLCZMCPCGOBD-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-11-3-6-15(9-12(11)2)21-14-7-4-13(5-8-14)10-18-19-16(17)20/h3-10H,1-2H3,(H3,17,19,20)/b18-10+.
What are the key properties of [(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea?
[(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea has a molecular weight of 283.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]urea is sourced from PubChem (CID 10802917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).