1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea

C23H33FN4O3 — CID 171051042

IUPAC1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCCCCOc1ccc(CN(Cc2coc(CF)n2)C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C23H33FN4O3/c1-3-4-13-30-21-7-5-18(6-8-21)15-28(16-20-17-31-22(14-24)25-20)23(29)26-19-9-11-27(2)12-10-19/h5-8,17,19H,3-4,9-16H2,1-2H3,(H,26,29)
InChIKeyGGLZKGFTBZOHIT-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.13
Rot. Bonds10

About 1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea

1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 171051042) has the molecular formula C23H33FN4O3 and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID171051042
Molecular FormulaC23H33FN4O3
Molecular Weight432.54 g/mol
Exact Mass432.25
IUPAC Name1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
SMILESCCCCOc1ccc(CN(Cc2coc(CF)n2)C(=O)NC2CCN(C)CC2)cc1
InChIInChI=1S/C23H33FN4O3/c1-3-4-13-30-21-7-5-18(6-8-21)15-28(16-20-17-31-22(14-24)25-20)23(29)26-19-9-11-27(2)12-10-19/h5-8,17,19H,3-4,9-16H2,1-2H3,(H,26,29)
InChIKeyGGLZKGFTBZOHIT-UHFFFAOYSA-N
XLogP4.13
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)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-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea (CID 171051042) is 1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea is CCCCOc1ccc(CN(Cc2coc(CF)n2)C(=O)NC2CCN(C)CC2)cc1.
What is the InChIKey of 1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea?
The InChIKey is GGLZKGFTBZOHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O3/c1-3-4-13-30-21-7-5-18(6-8-21)15-28(16-20-17-31-22(14-24)25-20)23(29)26-19-9-11-27(2)12-10-19/h5-8,17,19H,3-4,9-16H2,1-2H3,(H,26,29).
What are the key properties of 1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea?
1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 432.54 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-butoxyphenyl)methyl]-1-[[2-(fluoromethyl)-1,3-oxazol-4-yl]methyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 171051042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).