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

C18H17N3O — CID 77105067

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea
SMILESC#Cc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C18H17N3O/c1-4-15-8-10-16(11-9-15)12-19-21-18(22)20-17-13(2)6-5-7-14(17)3/h1,5-12H,2-3H3,(H2,20,21,22)/b19-12+
InChIKeyRZVRTHUPYVFTAH-XDHOZWIPSA-N
MW291.35 g/mol
LogP3.44
Rot. Bonds3

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

1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea (PubChem CID 77105067) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea
PubChem CID77105067
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea
SMILESC#Cc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1
InChIInChI=1S/C18H17N3O/c1-4-15-8-10-16(11-9-15)12-19-21-18(22)20-17-13(2)6-5-7-14(17)3/h1,5-12H,2-3H3,(H2,20,21,22)/b19-12+
InChIKeyRZVRTHUPYVFTAH-XDHOZWIPSA-N
XLogP3.44
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.44
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea (CID 77105067) is 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea is C#Cc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea?
The InChIKey is RZVRTHUPYVFTAH-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H17N3O/c1-4-15-8-10-16(11-9-15)12-19-21-18(22)20-17-13(2)6-5-7-14(17)3/h1,5-12H,2-3H3,(H2,20,21,22)/b19-12+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea?
1-(2,6-dimethylphenyl)-3-[(E)-(4-ethynylphenyl)methylideneamino]urea has a molecular weight of 291.35 g/mol, XLogP of 3.44, 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)-(4-ethynylphenyl)methylideneamino]urea is sourced from PubChem (CID 77105067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).