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

C19H23N3O4 — CID 77108052

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]urea
SMILESCOc1cc(OC)c(/C=N/NC(=O)Nc2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C19H23N3O4/c1-12-7-6-8-13(2)18(12)21-19(23)22-20-11-15-16(25-4)9-14(24-3)10-17(15)26-5/h6-11H,1-5H3,(H2,21,22,23)/b20-11+
InChIKeyYKMBOKBAZOBRNF-RGVLZGJSSA-N
MW357.41 g/mol
LogP3.48
Rot. Bonds6

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

1-(2,6-dimethylphenyl)-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]urea (PubChem CID 77108052) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]urea
PubChem CID77108052
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]urea
SMILESCOc1cc(OC)c(/C=N/NC(=O)Nc2c(C)cccc2C)c(OC)c1
InChIInChI=1S/C19H23N3O4/c1-12-7-6-8-13(2)18(12)21-19(23)22-20-11-15-16(25-4)9-14(24-3)10-17(15)26-5/h6-11H,1-5H3,(H2,21,22,23)/b20-11+
InChIKeyYKMBOKBAZOBRNF-RGVLZGJSSA-N
XLogP3.48
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(2,4,6-trimethoxyphenyl)methylideneamino]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]urea (CID 77108052) is 1-(2,6-dimethylphenyl)-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]urea is COc1cc(OC)c(/C=N/NC(=O)Nc2c(C)cccc2C)c(OC)c1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]urea?
The InChIKey is YKMBOKBAZOBRNF-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-12-7-6-8-13(2)18(12)21-19(23)22-20-11-15-16(25-4)9-14(24-3)10-17(15)26-5/h6-11H,1-5H3,(H2,21,22,23)/b20-11+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]urea?
1-(2,6-dimethylphenyl)-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]urea has a molecular weight of 357.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]urea is sourced from PubChem (CID 77108052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).