1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea

C20H23F3N2O3 — CID 47490280

IUPAC1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea
SMILESCOCCCCN(Cc1ccccc1)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H23F3N2O3/c1-27-13-6-5-12-25(15-16-8-3-2-4-9-16)19(26)24-17-10-7-11-18(14-17)28-20(21,22)23/h2-4,7-11,14H,5-6,12-13,15H2,1H3,(H,24,26)
InChIKeyBOQKYHCBDRIPFL-UHFFFAOYSA-N
MW396.41 g/mol
LogP5.05
Rot. Bonds9

About 1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea

1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 47490280) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID47490280
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea
SMILESCOCCCCN(Cc1ccccc1)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H23F3N2O3/c1-27-13-6-5-12-25(15-16-8-3-2-4-9-16)19(26)24-17-10-7-11-18(14-17)28-20(21,22)23/h2-4,7-11,14H,5-6,12-13,15H2,1H3,(H,24,26)
InChIKeyBOQKYHCBDRIPFL-UHFFFAOYSA-N
XLogP5.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.41
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-(4-methoxybutyl)-3-(4-propan-2-ylphenyl)urea
CID 60582881
1-benzyl-3-(2-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47072864
1-benzyl-3-(2-chloro-4-fluorophenyl)-1-(4-methoxybutyl)urea
CID 47489067
1-benzyl-1-(4-methoxybutyl)-3-(5-phenyl-1,3-thiazol-2-yl)urea
CID 60583091
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 126711574
N-(4-methoxybutyl)-3-(trifluoromethoxy)aniline
CID 112701030
2-[methyl-[[3-(trifluoromethoxy)phenyl]carbamoyl]amino]acetic acid
CID 43318577
2-methoxy-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 60725062
1,1-bis(2-methoxyethyl)-3-(3-methoxyphenyl)urea
CID 108869156
3-[4-[3-[benzyl(phenylcarbamoyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 23590899
N',N'-dibenzyl-N-(3-methoxyphenyl)oxamide
CID 108519571
(2R)-2-[3-[2-[heptyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]ethyl]phenoxy]-2-methylbutanoic acid
CID 10280378

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea (CID 47490280) is 1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea is COCCCCN(Cc1ccccc1)C(=O)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is BOQKYHCBDRIPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-27-13-6-5-12-25(15-16-8-3-2-4-9-16)19(26)24-17-10-7-11-18(14-17)28-20(21,22)23/h2-4,7-11,14H,5-6,12-13,15H2,1H3,(H,24,26).
What are the key properties of 1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea?
1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 396.41 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(4-methoxybutyl)-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 47490280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).