1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea

C13H18F3N3O2 — CID 115565113

IUPAC1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCNCC(C)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O2/c1-9(7-17-2)8-18-12(20)19-10-3-5-11(6-4-10)21-13(14,15)16/h3-6,9,17H,7-8H2,1-2H3,(H2,18,19,20)
InChIKeyCCKHIZPZAUIYAN-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.56
Rot. Bonds6

About 1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 115565113) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID115565113
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESCNCC(C)CNC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3N3O2/c1-9(7-17-2)8-18-12(20)19-10-3-5-11(6-4-10)21-13(14,15)16/h3-6,9,17H,7-8H2,1-2H3,(H2,18,19,20)
InChIKeyCCKHIZPZAUIYAN-UHFFFAOYSA-N
XLogP2.56
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-2-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565179
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
1-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 6975841
1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea
CID 113282530
1-(3-methyl-2-morpholin-4-ylbutyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 86986663
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
1-(4-aminobutan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115564848
N-[2-methyl-3-(methylamino)propyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 115302773
1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea
CID 115976976
1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115629281
methyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366235

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 115565113) is 1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea is CNCC(C)CNC(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is CCKHIZPZAUIYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-9(7-17-2)8-18-12(20)19-10-3-5-11(6-4-10)21-13(14,15)16/h3-6,9,17H,7-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 305.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 115565113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).