1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea

C13H20N2O5 — CID 108895659

IUPAC1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea
SMILESCCOC(CNC(=O)Nc1cc(O)cc(O)c1)OCC
InChIInChI=1S/C13H20N2O5/c1-3-19-12(20-4-2)8-14-13(18)15-9-5-10(16)7-11(17)6-9/h5-7,12,16-17H,3-4,8H2,1-2H3,(H2,14,15,18)
InChIKeyZKIJKSIIYHEMRM-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.62
Rot. Bonds7

About 1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea

1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea (PubChem CID 108895659) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea.

Molecular Properties

Compound Name1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea
PubChem CID108895659
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea
SMILESCCOC(CNC(=O)Nc1cc(O)cc(O)c1)OCC
InChIInChI=1S/C13H20N2O5/c1-3-19-12(20-4-2)8-14-13(18)15-9-5-10(16)7-11(17)6-9/h5-7,12,16-17H,3-4,8H2,1-2H3,(H2,14,15,18)
InChIKeyZKIJKSIIYHEMRM-UHFFFAOYSA-N
XLogP1.62
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-dihydroxyphenyl)-3-(2-methylpropyl)urea
CID 108895351
1-(2,4-dichlorophenyl)-3-(2,2-diethoxyethyl)urea
CID 3301738
1-(2,2-diethoxyethyl)-3-[4-(triazol-1-yl)phenyl]urea
CID 10519663
1-(2-chloroethyl)-3-(3,5-dihydroxyphenyl)urea
CID 108895408
1-(3,5-dihydroxyphenyl)-3-[2-(dimethylamino)ethyl]urea
CID 108895532
1-(3,5-dihydroxyphenyl)-3-(1-hydroxybutan-2-yl)urea
CID 108895499
1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873877
N-(2,2-diethoxyethyl)-N'-(3,4-dimethylphenyl)oxamide
CID 7292869
1-(2-ethoxypropyl)-3-(4-methylphenyl)urea
CID 121261528
1-(2,2-dimethoxyethyl)-3-(4-ethoxyphenyl)urea
CID 3823271
1-(3-acetylphenyl)-3-(2-ethoxypropyl)urea
CID 115662968
4-[(3,5-dihydroxyphenyl)carbamoylamino]butanoic acid
CID 108895385

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea?
The IUPAC name of 1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea (CID 108895659) is 1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea.
What is the SMILES notation for 1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea?
The canonical SMILES for 1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea is CCOC(CNC(=O)Nc1cc(O)cc(O)c1)OCC.
What is the InChIKey of 1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea?
The InChIKey is ZKIJKSIIYHEMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-3-19-12(20-4-2)8-14-13(18)15-9-5-10(16)7-11(17)6-9/h5-7,12,16-17H,3-4,8H2,1-2H3,(H2,14,15,18).
What are the key properties of 1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea?
1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea has a molecular weight of 284.31 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethyl)-3-(3,5-dihydroxyphenyl)urea is sourced from PubChem (CID 108895659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).