1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea

C17H26N2O4 — CID 108874774

IUPAC1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
SMILESCCOC(CNC(=O)NCCC(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C17H26N2O4/c1-4-22-16(23-5-2)12-19-17(21)18-11-10-15(20)14-8-6-13(3)7-9-14/h6-9,16H,4-5,10-12H2,1-3H3,(H2,18,19,21)
InChIKeyPWZHBSQIEQSENT-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.27
Rot. Bonds10

About 1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea

1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea (PubChem CID 108874774) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
PubChem CID108874774
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Name1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
SMILESCCOC(CNC(=O)NCCC(=O)c1ccc(C)cc1)OCC
InChIInChI=1S/C17H26N2O4/c1-4-22-16(23-5-2)12-19-17(21)18-11-10-15(20)14-8-6-13(3)7-9-14/h6-9,16H,4-5,10-12H2,1-3H3,(H2,18,19,21)
InChIKeyPWZHBSQIEQSENT-UHFFFAOYSA-N
XLogP2.27
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.27
H-Bond Donors ≤ 52
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

1-[2-(2-hydroxyethoxy)ethyl]-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874595
1-(2,6-diethylphenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874505
1-[2-(4-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874692
1-[3-(4-methylphenyl)-3-oxopropyl]-3-(pyridin-4-ylmethyl)urea
CID 108874547
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
1-(1-hydroxy-2-methylpropan-2-yl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874734
4-amino-N-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]benzamide
CID 108874660
1-(4-chlorophenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874536
ethyl 4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoyl]piperazine-1-carboxylate
CID 108874727
1-(2-butan-2-ylphenyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874721
1-[3-(4-methylphenyl)-3-oxopropyl]-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 108874657
1-[(3-bromophenyl)methyl]-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874750

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea (CID 108874774) is 1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea is CCOC(CNC(=O)NCCC(=O)c1ccc(C)cc1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea?
The InChIKey is PWZHBSQIEQSENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-4-22-16(23-5-2)12-19-17(21)18-11-10-15(20)14-8-6-13(3)7-9-14/h6-9,16H,4-5,10-12H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea?
1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea has a molecular weight of 322.41 g/mol, XLogP of 2.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-[3-(4-methylphenyl)-3-oxopropyl]urea is sourced from PubChem (CID 108874774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).