1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea

C12H16N2O4 — CID 65312663

IUPAC1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea
SMILESCC(=O)c1cccc(NC(=O)NC(CO)CO)c1
InChIInChI=1S/C12H16N2O4/c1-8(17)9-3-2-4-10(5-9)13-12(18)14-11(6-15)7-16/h2-5,11,15-16H,6-7H2,1H3,(H2,13,14,18)
InChIKeyYIAQBSUSXFNXJP-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.36
Rot. Bonds5

About 1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea

1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea (PubChem CID 65312663) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea
PubChem CID65312663
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea
SMILESCC(=O)c1cccc(NC(=O)NC(CO)CO)c1
InChIInChI=1S/C12H16N2O4/c1-8(17)9-3-2-4-10(5-9)13-12(18)14-11(6-15)7-16/h2-5,11,15-16H,6-7H2,1H3,(H2,13,14,18)
InChIKeyYIAQBSUSXFNXJP-UHFFFAOYSA-N
XLogP0.36
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-acetylphenyl)-3-(1-hydroxypropan-2-yl)urea
CID 47032107
1-(3-acetylphenyl)-3-[(2R)-3-hydroxy-2-methylpropyl]urea
CID 94819199
1-(3-acetylphenyl)-3-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]urea
CID 95289623
1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea
CID 62093530
N-(3-acetylphenyl)propanamide
CID 903063
(2S)-2-[(3-acetylphenyl)carbamoylamino]-N-phenylpropanamide
CID 95325032
2-[(3-acetylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61339526
(2S)-2-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 941056
3-[(3-acetylphenyl)carbamoylamino]-N-propan-2-ylpropanamide
CID 115581776
1-(3-benzoylphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111453499
1-(3-acetylphenyl)-3-(5-hydroxypentyl)urea
CID 107302725
1-(3-acetylphenyl)-3-(2-sulfanylphenyl)urea
CID 108886351

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea?
The IUPAC name of 1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea (CID 65312663) is 1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea is CC(=O)c1cccc(NC(=O)NC(CO)CO)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea?
The InChIKey is YIAQBSUSXFNXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8(17)9-3-2-4-10(5-9)13-12(18)14-11(6-15)7-16/h2-5,11,15-16H,6-7H2,1H3,(H2,13,14,18).
What are the key properties of 1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea?
1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea has a molecular weight of 252.27 g/mol, XLogP of 0.36, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea is sourced from PubChem (CID 65312663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).