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

C18H21N3O — CID 77108055

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-(4-ethylphenyl)methylideneamino]urea
SMILESCCc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C18H21N3O/c1-4-15-8-10-16(11-9-15)12-19-21-18(22)20-17-13(2)6-5-7-14(17)3/h5-12H,4H2,1-3H3,(H2,20,21,22)/b19-12+
InChIKeyMMIICRQLVCLGQO-XDHOZWIPSA-N
MW295.39 g/mol
LogP4.02
Rot. Bonds4

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

1-(2,6-dimethylphenyl)-3-[(E)-(4-ethylphenyl)methylideneamino]urea (PubChem CID 77108055) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethylphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-(4-ethylphenyl)methylideneamino]urea
PubChem CID77108055
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-(4-ethylphenyl)methylideneamino]urea
SMILESCCc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C18H21N3O/c1-4-15-8-10-16(11-9-15)12-19-21-18(22)20-17-13(2)6-5-7-14(17)3/h5-12H,4H2,1-3H3,(H2,20,21,22)/b19-12+
InChIKeyMMIICRQLVCLGQO-XDHOZWIPSA-N
XLogP4.02
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.02
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethylphenyl)methylideneamino]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethylphenyl)methylideneamino]urea (CID 77108055) is 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethylphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethylphenyl)methylideneamino]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethylphenyl)methylideneamino]urea is CCc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethylphenyl)methylideneamino]urea?
The InChIKey is MMIICRQLVCLGQO-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H21N3O/c1-4-15-8-10-16(11-9-15)12-19-21-18(22)20-17-13(2)6-5-7-14(17)3/h5-12H,4H2,1-3H3,(H2,20,21,22)/b19-12+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethylphenyl)methylideneamino]urea?
1-(2,6-dimethylphenyl)-3-[(E)-(4-ethylphenyl)methylideneamino]urea has a molecular weight of 295.39 g/mol, XLogP of 4.02, 4 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)-(4-ethylphenyl)methylideneamino]urea is sourced from PubChem (CID 77108055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).