1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride

C20H24ClF3N2O4 — CID 78888853

IUPAC1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride
SMILESCOc1ccc(OC)c(C(C)NC(=O)NCCc2ccc(OC(F)(F)F)cc2)c1.Cl
InChIInChI=1S/C20H23F3N2O4.ClH/c1-13(17-12-16(27-2)8-9-18(17)28-3)25-19(26)24-11-10-14-4-6-15(7-5-14)29-20(21,22)23;/h4-9,12-13H,10-11H2,1-3H3,(H2,24,25,26);1H
InChIKeyYFDFWBLVMFWDAR-UHFFFAOYSA-N
MW448.87 g/mol
LogP4.63
Rot. Bonds8

About 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride

1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride (PubChem CID 78888853) has the molecular formula C20H24ClF3N2O4 and a molecular weight of 448.87 g/mol. Its IUPAC name is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride.

Molecular Properties

Compound Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride
PubChem CID78888853
Molecular FormulaC20H24ClF3N2O4
Molecular Weight448.87 g/mol
Exact Mass448.14
IUPAC Name1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride
SMILESCOc1ccc(OC)c(C(C)NC(=O)NCCc2ccc(OC(F)(F)F)cc2)c1.Cl
InChIInChI=1S/C20H23F3N2O4.ClH/c1-13(17-12-16(27-2)8-9-18(17)28-3)25-19(26)24-11-10-14-4-6-15(7-5-14)29-20(21,22)23;/h4-9,12-13H,10-11H2,1-3H3,(H2,24,25,26);1H
InChIKeyYFDFWBLVMFWDAR-UHFFFAOYSA-N
XLogP4.63
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.87
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272702
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propanamide
CID 9478271
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)acetamide
CID 100562771
1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]urea
CID 96516422
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2-methylphenyl)ethyl]urea
CID 42924612
3-(4-chlorophenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]propanamide
CID 31948443
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103732147
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 51290944
2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]carbamoylamino]propanediamide
CID 94056542
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-(3-methyl-1-phenylbutyl)urea;hydrochloride
CID 55589906

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride?
The IUPAC name of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride (CID 78888853) is 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride.
What is the SMILES notation for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride?
The canonical SMILES for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride is COc1ccc(OC)c(C(C)NC(=O)NCCc2ccc(OC(F)(F)F)cc2)c1.Cl.
What is the InChIKey of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride?
The InChIKey is YFDFWBLVMFWDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O4.ClH/c1-13(17-12-16(27-2)8-9-18(17)28-3)25-19(26)24-11-10-14-4-6-15(7-5-14)29-20(21,22)23;/h4-9,12-13H,10-11H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride?
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride has a molecular weight of 448.87 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethoxyphenyl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]urea;hydrochloride is sourced from PubChem (CID 78888853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).