1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

C15H22F3N3O2 — CID 47034682

IUPAC1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCCOc1ccc(NC(=O)NCCCN(C)CC(F)(F)F)cc1
InChIInChI=1S/C15H22F3N3O2/c1-3-23-13-7-5-12(6-8-13)20-14(22)19-9-4-10-21(2)11-15(16,17)18/h5-8H,3-4,9-11H2,1-2H3,(H2,19,20,22)
InChIKeyIFBMQFMBGFCKGV-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.09
Rot. Bonds8

About 1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea

1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (PubChem CID 47034682) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
PubChem CID47034682
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
SMILESCCOc1ccc(NC(=O)NCCCN(C)CC(F)(F)F)cc1
InChIInChI=1S/C15H22F3N3O2/c1-3-23-13-7-5-12(6-8-13)20-14(22)19-9-4-10-21(2)11-15(16,17)18/h5-8H,3-4,9-11H2,1-2H3,(H2,19,20,22)
InChIKeyIFBMQFMBGFCKGV-UHFFFAOYSA-N
XLogP3.09
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(diethylamino)propyl]-3-(4-ethoxyphenyl)urea
CID 3669043
1-(3,5-dimethylphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea
CID 47034718
N-[(2-fluorophenyl)methyl]-4-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide
CID 55809066
4-ethoxy-N-[3-[3-[(4-ethoxybenzoyl)amino]propyl-methylamino]propyl]benzamide
CID 17296274
N-[4-[2-(4-ethoxyphenoxy)ethylcarbamoylamino]phenyl]acetamide
CID 112973214
1-(4-ethoxyphenyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]thiourea
CID 43077250
[4-[3-(dimethylamino)propylcarbamoylamino]phenyl] ethyl carbonate
CID 108865603
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
N-[3-(diethylamino)propyl]-N'-(4-ethoxyphenyl)oxamide
CID 108514450
1-(4-ethoxyphenyl)-3-[3-(2-methylphenoxy)propyl]urea
CID 108883788
N,N,4-trimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propylcarbamoylamino]benzamide
CID 51116577
1-[2-(4-chlorophenoxy)ethyl]-3-(4-ethoxyphenyl)urea
CID 112970962

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea (CID 47034682) is 1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is CCOc1ccc(NC(=O)NCCCN(C)CC(F)(F)F)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
The InChIKey is IFBMQFMBGFCKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-3-23-13-7-5-12(6-8-13)20-14(22)19-9-4-10-21(2)11-15(16,17)18/h5-8H,3-4,9-11H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea?
1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea has a molecular weight of 333.35 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]urea is sourced from PubChem (CID 47034682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).