1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea

C19H22F3N3O2 — CID 69190108

IUPAC1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccc(Oc2ccc(N)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O2/c1-2-3-4-11-24-18(26)25-14-7-10-17(16(12-14)19(20,21)22)27-15-8-5-13(23)6-9-15/h5-10,12H,2-4,11,23H2,1H3,(H2,24,25,26)
InChIKeyCVJAHNUGLJHGJQ-UHFFFAOYSA-N
MW381.40 g/mol
LogP5.39
Rot. Bonds7

About 1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea

1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea (PubChem CID 69190108) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea
PubChem CID69190108
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccc(Oc2ccc(N)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C19H22F3N3O2/c1-2-3-4-11-24-18(26)25-14-7-10-17(16(12-14)19(20,21)22)27-15-8-5-13(23)6-9-15/h5-10,12H,2-4,11,23H2,1H3,(H2,24,25,26)
InChIKeyCVJAHNUGLJHGJQ-UHFFFAOYSA-N
XLogP5.39
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.40
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-aminophenoxy)-N-methyl-5-(pentylcarbamoylamino)benzamide
CID 69144245
1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea
CID 69189342
1-(4-aminophenyl)-3-butylurea
CID 28785616
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
N,N-dimethyl-4-[[4-[2-(trifluoromethyl)phenoxy]phenyl]carbamoylamino]butanamide
CID 166198454
1-[4-ethoxy-3-(trifluoromethyl)phenyl]-3-[2-(methylsulfamoyl)ethyl]urea
CID 118777029
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
4-[[4-(difluoromethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 122092297
(2S)-2-ethoxy-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-methylheptanamide
CID 100761098
methyl 2-(4-aminophenoxy)-5-(pentan-3-ylcarbamoylamino)benzoate
CID 143491866
2-[2-[(2-amino-1,3-thiazol-5-yl)oxy]-5-(pentylcarbamoylamino)phenyl]acetic acid
CID 87787228

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea?
The IUPAC name of 1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea (CID 69190108) is 1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea.
What is the SMILES notation for 1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea?
The canonical SMILES for 1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea is CCCCCNC(=O)Nc1ccc(Oc2ccc(N)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea?
The InChIKey is CVJAHNUGLJHGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-2-3-4-11-24-18(26)25-14-7-10-17(16(12-14)19(20,21)22)27-15-8-5-13(23)6-9-15/h5-10,12H,2-4,11,23H2,1H3,(H2,24,25,26).
What are the key properties of 1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea?
1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea has a molecular weight of 381.40 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenoxy)-3-(trifluoromethyl)phenyl]-3-pentylurea is sourced from PubChem (CID 69190108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).