3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea

C15H22N2O4 — CID 139936824

IUPAC3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC(O)(O)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C15H22N2O4/c1-4-17(5-2)14(19)16-15(20,21)13(18)10-12-8-6-11(3)7-9-12/h6-9,20-21H,4-5,10H2,1-3H3,(H,16,19)
InChIKeyORRJVEJHIYOMTD-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.80
Rot. Bonds6

About 3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea

3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea (PubChem CID 139936824) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea
PubChem CID139936824
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NC(O)(O)C(=O)Cc1ccc(C)cc1
InChIInChI=1S/C15H22N2O4/c1-4-17(5-2)14(19)16-15(20,21)13(18)10-12-8-6-11(3)7-9-12/h6-9,20-21H,4-5,10H2,1-3H3,(H,16,19)
InChIKeyORRJVEJHIYOMTD-UHFFFAOYSA-N
XLogP0.80
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one
CID 103446225
3-amino-3-ethyl-1-(4-methylphenyl)pentan-2-one
CID 116592721
N-[2-(diethylcarbamoylamino)ethyl]-4-methylbenzamide
CID 108570702
1,1-diethyl-3-[2-methyl-2-(4-methylphenyl)propyl]urea
CID 113214197
1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
4-amino-3,3,4-trimethyl-1-(4-methylphenyl)pentan-2-one
CID 116573662
2-(4-chlorophenyl)-N-ethyl-N-(2-hydroxy-2-methylpropyl)acetamide
CID 79381431
1-benzyl-1-ethyl-3-[2-(4-methylphenyl)ethyl]urea
CID 108891107
N',N'-diethyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945744
N,N-diethyl-2-(4-phenylphenyl)acetamide
CID 52895246
1-benzyl-1-ethyl-3-[(4-methylphenyl)methyl]urea
CID 108899084
N-[2-[acetyl(propyl)amino]ethyl]-2-(4-methylphenyl)acetamide
CID 113051892

Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea?
The IUPAC name of 3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea (CID 139936824) is 3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea.
What is the SMILES notation for 3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea?
The canonical SMILES for 3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea is CCN(CC)C(=O)NC(O)(O)C(=O)Cc1ccc(C)cc1.
What is the InChIKey of 3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea?
The InChIKey is ORRJVEJHIYOMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-17(5-2)14(19)16-15(20,21)13(18)10-12-8-6-11(3)7-9-12/h6-9,20-21H,4-5,10H2,1-3H3,(H,16,19).
What are the key properties of 3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea?
3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea has a molecular weight of 294.35 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-dihydroxy-3-(4-methylphenyl)-2-oxopropyl]-1,1-diethylurea is sourced from PubChem (CID 139936824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).