1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea

C25H24N2O2 — CID 112825452

IUPAC1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCOc1ccc(C(C)N(C)C(=O)Nc2cccc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H24N2O2/c1-19(22-14-16-24(29-3)17-15-22)27(2)25(28)26-23-11-7-10-21(18-23)13-12-20-8-5-4-6-9-20/h4-11,14-19H,1-3H3,(H,26,28)
InChIKeyBDLUHUXWRRWNOV-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.32
Rot. Bonds4

About 1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea

1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea (PubChem CID 112825452) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
PubChem CID112825452
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCOc1ccc(C(C)N(C)C(=O)Nc2cccc(C#Cc3ccccc3)c2)cc1
InChIInChI=1S/C25H24N2O2/c1-19(22-14-16-24(29-3)17-15-22)27(2)25(28)26-23-11-7-10-21(18-23)13-12-20-8-5-4-6-9-20/h4-11,14-19H,1-3H3,(H,26,28)
InChIKeyBDLUHUXWRRWNOV-UHFFFAOYSA-N
XLogP5.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
1-(2-methoxyethyl)-1-(2-methylpropyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825382
3-[3-(difluoromethoxy)phenyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 51952913
N-(3-acetamidophenyl)-2-[1-(4-methoxyphenyl)ethyl-methylamino]acetamide
CID 86924606
1-methyl-3-(3-methylphenyl)-1-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 24677665
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-phenoxypropanamide
CID 75869937
N-[3-[1-[4-(4-methoxyphenoxy)butanoyl-methylamino]ethyl]phenyl]benzamide
CID 46533483
N-(3-methoxyphenyl)-2-[methyl-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]amino]acetamide
CID 8555813
2-methoxy-N-[1-(4-methoxyphenyl)ethyl]-N-methylpropanamide
CID 75493520
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
N-(3-ethynylphenyl)-2-(4-methoxyphenoxy)propanamide
CID 51337878
N-(3-hydroxybutyl)-N'-[3-(2-phenylethynyl)phenyl]oxamide
CID 111337528

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea (CID 112825452) is 1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea is COc1ccc(C(C)N(C)C(=O)Nc2cccc(C#Cc3ccccc3)c2)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea?
The InChIKey is BDLUHUXWRRWNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-19(22-14-16-24(29-3)17-15-22)27(2)25(28)26-23-11-7-10-21(18-23)13-12-20-8-5-4-6-9-20/h4-11,14-19H,1-3H3,(H,26,28).
What are the key properties of 1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea?
1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea has a molecular weight of 384.48 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)ethyl]-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 112825452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).