3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea

C16H21F3N2O4 — CID 90554843

IUPAC3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESCOc1ccc(NC(=O)N(CC(F)(F)F)C2CCOCC2)c(OC)c1
InChIInChI=1S/C16H21F3N2O4/c1-23-12-3-4-13(14(9-12)24-2)20-15(22)21(10-16(17,18)19)11-5-7-25-8-6-11/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,22)
InChIKeyPXEXVGJPTVOLMD-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.28
Rot. Bonds5

About 3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea

3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (PubChem CID 90554843) has the molecular formula C16H21F3N2O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
PubChem CID90554843
Molecular FormulaC16H21F3N2O4
Molecular Weight362.35 g/mol
Exact Mass362.15
IUPAC Name3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea
SMILESCOc1ccc(NC(=O)N(CC(F)(F)F)C2CCOCC2)c(OC)c1
InChIInChI=1S/C16H21F3N2O4/c1-23-12-3-4-13(14(9-12)24-2)20-15(22)21(10-16(17,18)19)11-5-7-25-8-6-11/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,22)
InChIKeyPXEXVGJPTVOLMD-UHFFFAOYSA-N
XLogP3.28
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-[(2,4-dimethoxyphenyl)carbamoyl]amino]acetic acid
CID 61181181
1-(1-acetylpiperidin-4-yl)-3-(2,4-dimethoxyphenyl)-1-(2-methoxyethyl)urea
CID 3236787
1-(2,4-dimethoxyphenyl)-3-(oxan-4-ylidenemethyl)urea
CID 108913229
(2R)-N-(2,4-dimethoxyphenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38900928
3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-(furan-2-ylmethyl)urea
CID 20908037
3-(2-bromo-4-methoxyphenyl)-1-methyl-1-(2,2,2-trifluoroethyl)urea
CID 91662216
3-(2,4-dimethoxyphenyl)-1-methyl-1-[2-[(2R)-oxan-2-yl]ethyl]urea
CID 124523163
N-(2,4-dimethoxyphenyl)-3-morpholin-4-ylpropanamide
CID 772656
N-(2,4-dimethoxyphenyl)-3-morpholin-4-ium-4-ylpropanamide
CID 4742368
1-[2-(dimethylamino)ethyl]-3-(3-methoxyphenyl)-1-(oxan-4-yl)urea
CID 90607143
1-(1-acetylpiperidin-4-yl)-3-(2,4-dimethoxyphenyl)-1-(3-propan-2-yloxypropyl)urea
CID 20968060
1-cyclopropyl-3-[(2,4-dimethoxyphenyl)methyl]-1-(oxolan-3-ylmethyl)urea
CID 87039140

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea (CID 90554843) is 3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is COc1ccc(NC(=O)N(CC(F)(F)F)C2CCOCC2)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
The InChIKey is PXEXVGJPTVOLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O4/c1-23-12-3-4-13(14(9-12)24-2)20-15(22)21(10-16(17,18)19)11-5-7-25-8-6-11/h3-4,9,11H,5-8,10H2,1-2H3,(H,20,22).
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea?
3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea has a molecular weight of 362.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 90554843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).