1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea

C20H24F3N3O3 — CID 112826091

IUPAC1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea
SMILESCOc1ccc(NC(=O)NCC(C)N(C)c2ccccc2)cc1OCC(F)(F)F
InChIInChI=1S/C20H24F3N3O3/c1-14(26(2)16-7-5-4-6-8-16)12-24-19(27)25-15-9-10-17(28-3)18(11-15)29-13-20(21,22)23/h4-11,14H,12-13H2,1-3H3,(H2,24,25,27)
InChIKeyQMAJLTKXUVXBSL-UHFFFAOYSA-N
MW411.42 g/mol
LogP4.28
Rot. Bonds8

About 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea

1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea (PubChem CID 112826091) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea.

Molecular Properties

Compound Name1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea
PubChem CID112826091
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Name1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea
SMILESCOc1ccc(NC(=O)NCC(C)N(C)c2ccccc2)cc1OCC(F)(F)F
InChIInChI=1S/C20H24F3N3O3/c1-14(26(2)16-7-5-4-6-8-16)12-24-19(27)25-15-9-10-17(28-3)18(11-15)29-13-20(21,22)23/h4-11,14H,12-13H2,1-3H3,(H2,24,25,27)
InChIKeyQMAJLTKXUVXBSL-UHFFFAOYSA-N
XLogP4.28
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoylamino]butanoic acid
CID 122075598
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-(5-methylhexan-2-yl)urea
CID 112825815
3-[[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075590
3-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-phenylpropanamide
CID 119949715
3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(2-phenoxyethyl)urea
CID 112825805
1-(3,4-dimethoxyphenyl)-3-[(2S)-2-phenylpropyl]urea
CID 51944503
3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-1-methyl-1-(3-phenoxypropyl)urea
CID 112825655
1-[1-(4-methoxyphenyl)propyl]-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825774
1-cycloheptyl-3-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 112825817
2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-2-methylpropanamide
CID 119286134
(2S)-2-amino-N-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119717616
1-[(2S)-2-(N-methylanilino)propyl]-3-[3-(pyridin-4-ylmethoxy)phenyl]urea
CID 52501543

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea?
The IUPAC name of 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea (CID 112826091) is 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea.
What is the SMILES notation for 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea?
The canonical SMILES for 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea is COc1ccc(NC(=O)NCC(C)N(C)c2ccccc2)cc1OCC(F)(F)F.
What is the InChIKey of 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea?
The InChIKey is QMAJLTKXUVXBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-14(26(2)16-7-5-4-6-8-16)12-24-19(27)25-15-9-10-17(28-3)18(11-15)29-13-20(21,22)23/h4-11,14H,12-13H2,1-3H3,(H2,24,25,27).
What are the key properties of 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea?
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea has a molecular weight of 411.42 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-3-[2-(N-methylanilino)propyl]urea is sourced from PubChem (CID 112826091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).