3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea

C16H22N2O3 — CID 61174521

IUPAC3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
SMILESCC(=O)c1cccc(NC(=O)N(C)CC2CCCCO2)c1
InChIInChI=1S/C16H22N2O3/c1-12(19)13-6-5-7-14(10-13)17-16(20)18(2)11-15-8-3-4-9-21-15/h5-7,10,15H,3-4,8-9,11H2,1-2H3,(H,17,20)
InChIKeyHAFAOCQMHUGUNW-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.92
Rot. Bonds4

About 3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea

3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea (PubChem CID 61174521) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
PubChem CID61174521
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
SMILESCC(=O)c1cccc(NC(=O)N(C)CC2CCCCO2)c1
InChIInChI=1S/C16H22N2O3/c1-12(19)13-6-5-7-14(10-13)17-16(20)18(2)11-15-8-3-4-9-21-15/h5-7,10,15H,3-4,8-9,11H2,1-2H3,(H,17,20)
InChIKeyHAFAOCQMHUGUNW-UHFFFAOYSA-N
XLogP2.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea
CID 125176934
1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 72849905
2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
CID 95259052
3-(3-acetylphenyl)-1-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 94652128
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61433968
3-(3-acetylphenyl)-1-[(4-methoxyphenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 125164540
N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 99700386
N-(3-fluorophenyl)-2-[methyl-[[(2S)-oxan-2-yl]methyl]amino]acetamide
CID 9223762
1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 124572395
1-methyl-1-(oxan-2-ylmethyl)-3-(4-pyrazol-1-ylphenyl)urea
CID 118786796
5-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63158181
1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125174332

Frequently Asked Questions

What is the IUPAC name of 3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea?
The IUPAC name of 3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea (CID 61174521) is 3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea.
What is the SMILES notation for 3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea?
The canonical SMILES for 3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea is CC(=O)c1cccc(NC(=O)N(C)CC2CCCCO2)c1.
What is the InChIKey of 3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea?
The InChIKey is HAFAOCQMHUGUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(19)13-6-5-7-14(10-13)17-16(20)18(2)11-15-8-3-4-9-21-15/h5-7,10,15H,3-4,8-9,11H2,1-2H3,(H,17,20).
What are the key properties of 3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea?
3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea has a molecular weight of 290.36 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea is sourced from PubChem (CID 61174521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).