1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea

C20H24F3N3O — CID 142124738

IUPAC1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea
SMILESCCC(CCN)N(C)C(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H24F3N3O/c1-3-18(12-13-24)26(2)19(27)25-17-10-6-15(7-11-17)14-4-8-16(9-5-14)20(21,22)23/h4-11,18H,3,12-13,24H2,1-2H3,(H,25,27)
InChIKeyYDYXCMWZJFNUCS-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.96
Rot. Bonds6

About 1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea

1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea (PubChem CID 142124738) has the molecular formula C20H24F3N3O and a molecular weight of 379.43 g/mol. Its IUPAC name is 1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea
PubChem CID142124738
Molecular FormulaC20H24F3N3O
Molecular Weight379.43 g/mol
Exact Mass379.19
IUPAC Name1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea
SMILESCCC(CCN)N(C)C(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H24F3N3O/c1-3-18(12-13-24)26(2)19(27)25-17-10-6-15(7-11-17)14-4-8-16(9-5-14)20(21,22)23/h4-11,18H,3,12-13,24H2,1-2H3,(H,25,27)
InChIKeyYDYXCMWZJFNUCS-UHFFFAOYSA-N
XLogP4.96
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 63224865
4-amino-2-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 80542056
1-(2-hydroxypropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 62333331
1-(3-amino-2,2-dimethylpropyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 79647075
1-ethyl-1-(2-hydroxypropyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 51102226
[4-[4-(trifluoromethyl)phenyl]phenyl]urea
CID 11623295
2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 43318418
(2S,3S)-2-amino-3-methyl-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 42313687
2-ethyl-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]butanamide
CID 112999463
2-(dimethylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 17496516
N'-butan-2-yl-N-[4-(trifluoromethyl)phenyl]oxamide
CID 44998922
2-[4-[[methyl(pentan-3-yl)carbamoyl]amino]phenoxy]acetic acid
CID 63771357

Frequently Asked Questions

What is the IUPAC name of 1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The IUPAC name of 1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea (CID 142124738) is 1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea.
What is the SMILES notation for 1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The canonical SMILES for 1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea is CCC(CCN)N(C)C(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea?
The InChIKey is YDYXCMWZJFNUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O/c1-3-18(12-13-24)26(2)19(27)25-17-10-6-15(7-11-17)14-4-8-16(9-5-14)20(21,22)23/h4-11,18H,3,12-13,24H2,1-2H3,(H,25,27).
What are the key properties of 1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea?
1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea has a molecular weight of 379.43 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminopentan-3-yl)-1-methyl-3-[4-[4-(trifluoromethyl)phenyl]phenyl]urea is sourced from PubChem (CID 142124738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).