1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea

C16H22N2O3 — CID 58617927

IUPAC1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)NC(CCC(C)=O)C(C)=O)cc1
InChIInChI=1S/C16H22N2O3/c1-4-13-6-8-14(9-7-13)17-16(21)18-15(12(3)20)10-5-11(2)19/h6-9,15H,4-5,10H2,1-3H3,(H2,17,18,21)
InChIKeyHPYGXDJZJXKAQC-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.70
Rot. Bonds7

About 1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea

1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea (PubChem CID 58617927) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea.

Molecular Properties

Compound Name1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea
PubChem CID58617927
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea
SMILESCCc1ccc(NC(=O)NC(CCC(C)=O)C(C)=O)cc1
InChIInChI=1S/C16H22N2O3/c1-4-13-6-8-14(9-7-13)17-16(21)18-15(12(3)20)10-5-11(2)19/h6-9,15H,4-5,10H2,1-3H3,(H2,17,18,21)
InChIKeyHPYGXDJZJXKAQC-UHFFFAOYSA-N
XLogP2.70
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-aminoheptane-2,6-dione;1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea;ethane;1-ethyl-4-isocyanatobenzene
CID 162152928
(2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate
CID 6956369
2-[(4-ethylphenyl)carbamoylamino]propanoic acid
CID 4026936
1-(4-ethylphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111452689
3-[(4-ethylphenyl)carbamoylamino]butanoic acid
CID 61190715
1-(4-ethylphenyl)-3-methylurea
CID 54250791
1-(4-bromophenyl)-3-[(4S)-5,8-dioxononan-4-yl]urea
CID 159464677
1-ethyl-3-(4-ethylphenyl)urea
CID 20721116
ethane;1-(4-ethylphenyl)-3-methylurea
CID 143679761
2-[(4-ethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61190716
4-ethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]benzamide
CID 38175728
2-[(4-ethylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 61189704

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea?
The IUPAC name of 1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea (CID 58617927) is 1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea.
What is the SMILES notation for 1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea?
The canonical SMILES for 1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea is CCc1ccc(NC(=O)NC(CCC(C)=O)C(C)=O)cc1.
What is the InChIKey of 1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea?
The InChIKey is HPYGXDJZJXKAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-4-13-6-8-14(9-7-13)17-16(21)18-15(12(3)20)10-5-11(2)19/h6-9,15H,4-5,10H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea?
1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea has a molecular weight of 290.36 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dioxoheptan-3-yl)-3-(4-ethylphenyl)urea is sourced from PubChem (CID 58617927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).