1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea

C17H16F2N2O2 — CID 58801034

IUPAC1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea
SMILESCC(=O)c1ccc(CNC(=O)Nc2c(F)cccc2F)c(C)c1
InChIInChI=1S/C17H16F2N2O2/c1-10-8-12(11(2)22)6-7-13(10)9-20-17(23)21-16-14(18)4-3-5-15(16)19/h3-8H,9H2,1-2H3,(H2,20,21,23)
InChIKeyXYCODVHORKGDMQ-UHFFFAOYSA-N
MW318.32 g/mol
LogP3.80
Rot. Bonds4

About 1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea

1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea (PubChem CID 58801034) has the molecular formula C17H16F2N2O2 and a molecular weight of 318.32 g/mol. Its IUPAC name is 1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

Compound Name1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea
PubChem CID58801034
Molecular FormulaC17H16F2N2O2
Molecular Weight318.32 g/mol
Exact Mass318.12
IUPAC Name1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea
SMILESCC(=O)c1ccc(CNC(=O)Nc2c(F)cccc2F)c(C)c1
InChIInChI=1S/C17H16F2N2O2/c1-10-8-12(11(2)22)6-7-13(10)9-20-17(23)21-16-14(18)4-3-5-15(16)19/h3-8H,9H2,1-2H3,(H2,20,21,23)
InChIKeyXYCODVHORKGDMQ-UHFFFAOYSA-N
XLogP3.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)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

1-(2,6-difluorophenyl)-3-[(2-methylphenyl)methyl]urea
CID 47133130
3-N-(2,6-difluorophenyl)-1-N-[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054270
1-(4-acetylphenyl)-3-[(2-chloro-4-fluorophenyl)methyl]urea
CID 71556387
1-(2,6-difluorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991420
1-(2,6-dichlorophenyl)-3-[(2-fluorophenyl)methyl]urea
CID 108897575
1-(2,6-difluorophenyl)-3-propylurea
CID 21161249
4-N-(2,6-dimethylphenyl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047191
1-[(4-bromophenyl)methyl]-3-(2,6-difluorophenyl)urea
CID 108899456
N-(2,6-difluorophenyl)-4-hydroxy-3-methylbenzamide
CID 103956615
1-(4-bromo-2,6-dimethylphenyl)-3-[(2,4-dimethylphenyl)methyl]urea
CID 52663906
1-(2,6-difluorophenyl)-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 47032147
N-[3-[(2,4-dimethylphenyl)methylcarbamoylamino]phenyl]benzamide
CID 55819926

Frequently Asked Questions

What is the IUPAC name of 1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea?
The IUPAC name of 1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea (CID 58801034) is 1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea.
What is the SMILES notation for 1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea?
The canonical SMILES for 1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea is CC(=O)c1ccc(CNC(=O)Nc2c(F)cccc2F)c(C)c1.
What is the InChIKey of 1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea?
The InChIKey is XYCODVHORKGDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O2/c1-10-8-12(11(2)22)6-7-13(10)9-20-17(23)21-16-14(18)4-3-5-15(16)19/h3-8H,9H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea?
1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea has a molecular weight of 318.32 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-acetyl-2-methylphenyl)methyl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 58801034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).