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

C17H19N3O — CID 77108053

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea
SMILESCc1ccccc1/C=N/NC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C17H19N3O/c1-12-7-4-5-10-15(12)11-18-20-17(21)19-16-13(2)8-6-9-14(16)3/h4-11H,1-3H3,(H2,19,20,21)/b18-11+
InChIKeyVPECMXIIPXPZKU-WOJGMQOQSA-N
MW281.36 g/mol
LogP3.77
Rot. Bonds3

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

1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea (PubChem CID 77108053) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea
PubChem CID77108053
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea
SMILESCc1ccccc1/C=N/NC(=O)Nc1c(C)cccc1C
InChIInChI=1S/C17H19N3O/c1-12-7-4-5-10-15(12)11-18-20-17(21)19-16-13(2)8-6-9-14(16)3/h4-11H,1-3H3,(H2,19,20,21)/b18-11+
InChIKeyVPECMXIIPXPZKU-WOJGMQOQSA-N
XLogP3.77
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 ≤ 53.77
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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Related Compounds

1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
CID 77108051
1-(2,6-dimethylphenyl)-3-[(E)-(4-fluoro-2-iodophenyl)methylideneamino]urea
CID 90298981
2-hydroxy-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5392167
N-[(E)-(2-methylphenyl)methylideneamino]cyclopropanecarboxamide
CID 6907933
ethyl N-[(E)-(2-methylphenyl)methylideneamino]carbamate
CID 6861612
4-benzamido-N-[(2-methylphenyl)methylideneamino]benzamide
CID 3285484
2-chloro-N-[(2-methylphenyl)methylideneamino]benzamide
CID 775121
N-(4-bromophenyl)-N'-[(2-methylphenyl)methylideneamino]oxamide
CID 3672050
N-[(2-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 690992
N-(2-fluorophenyl)-N'-[(Z)-(2-methylphenyl)methylideneamino]oxamide
CID 8898803
N-(2-ethylphenyl)-N'-[(Z)-(2-methylphenyl)methylideneamino]oxamide
CID 8898860
2-(2-methylanilino)-N-[(2-methylphenyl)methylideneamino]acetamide
CID 870845

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea (CID 77108053) is 1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea is Cc1ccccc1/C=N/NC(=O)Nc1c(C)cccc1C.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea?
The InChIKey is VPECMXIIPXPZKU-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H19N3O/c1-12-7-4-5-10-15(12)11-18-20-17(21)19-16-13(2)8-6-9-14(16)3/h4-11H,1-3H3,(H2,19,20,21)/b18-11+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea?
1-(2,6-dimethylphenyl)-3-[(E)-(2-methylphenyl)methylideneamino]urea has a molecular weight of 281.36 g/mol, XLogP of 3.77, 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)-(2-methylphenyl)methylideneamino]urea is sourced from PubChem (CID 77108053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).