1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea

C17H24N2O3 — CID 143698513

IUPAC1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea
SMILESCC(=O)c1ccc(C)c(NC(=O)NC2CCOC(C)(C)C2)c1
InChIInChI=1S/C17H24N2O3/c1-11-5-6-13(12(2)20)9-15(11)19-16(21)18-14-7-8-22-17(3,4)10-14/h5-6,9,14H,7-8,10H2,1-4H3,(H2,18,19,21)
InChIKeyPKHUFRMYRWQPTM-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.28
Rot. Bonds3

About 1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea

1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea (PubChem CID 143698513) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea.

Molecular Properties

Compound Name1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea
PubChem CID143698513
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea
SMILESCC(=O)c1ccc(C)c(NC(=O)NC2CCOC(C)(C)C2)c1
InChIInChI=1S/C17H24N2O3/c1-11-5-6-13(12(2)20)9-15(11)19-16(21)18-14-7-8-22-17(3,4)10-14/h5-6,9,14H,7-8,10H2,1-4H3,(H2,18,19,21)
InChIKeyPKHUFRMYRWQPTM-UHFFFAOYSA-N
XLogP3.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,2-dimethyloxan-4-yl)carbamoylamino]benzoic acid
CID 83034494
1-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)urea
CID 3688648
1-(2,5-dimethylphenyl)-3-[(5S,9S)-2,6-dioxaspiro[4.5]decan-9-yl]urea
CID 97255707
N-(2,2-dimethyloxan-4-yl)-4-hydroxy-2-methylbenzamide
CID 103867319
1-cyclobutyl-3-(2-methyl-5-prop-1-en-2-ylphenyl)urea
CID 143698611
1-[4-[(2,2-dimethyloxan-4-yl)amino]phenyl]ethanone
CID 114468372
1-(2,2-dimethyloxan-4-yl)-3-(6-methyl-2-pyridinyl)urea
CID 75507988
1-[3-(aminomethyl)phenyl]-3-(2,2-dimethyloxan-4-yl)urea
CID 83028430
N-(2,2-dimethyloxan-4-yl)-4-(ethylamino)benzamide
CID 83039025
1-(5-bromo-2-methylphenyl)-3-(1,4-dioxaspiro[4.4]nonan-8-yl)urea
CID 75447216
5-bromo-N-(2,2-dimethyloxan-4-yl)-3-methylfuran-2-carboxamide
CID 167929645
4-methyl-3-[(6-oxopiperidin-3-yl)carbamoylamino]benzoic acid
CID 63663220

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea?
The IUPAC name of 1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea (CID 143698513) is 1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea.
What is the SMILES notation for 1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea?
The canonical SMILES for 1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea is CC(=O)c1ccc(C)c(NC(=O)NC2CCOC(C)(C)C2)c1.
What is the InChIKey of 1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea?
The InChIKey is PKHUFRMYRWQPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-11-5-6-13(12(2)20)9-15(11)19-16(21)18-14-7-8-22-17(3,4)10-14/h5-6,9,14H,7-8,10H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea?
1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea has a molecular weight of 304.39 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2-methylphenyl)-3-(2,2-dimethyloxan-4-yl)urea is sourced from PubChem (CID 143698513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).