1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea

C18H20F3N3O2 — CID 52665262

IUPAC1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea
SMILESCN(CCCNC(=O)Nc1ccc(OC(F)F)c(F)c1)c1ccccc1
InChIInChI=1S/C18H20F3N3O2/c1-24(14-6-3-2-4-7-14)11-5-10-22-18(25)23-13-8-9-16(15(19)12-13)26-17(20)21/h2-4,6-9,12,17H,5,10-11H2,1H3,(H2,22,23,25)
InChIKeyZXVGTEMACSMBAF-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.08
Rot. Bonds8

About 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea

1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea (PubChem CID 52665262) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea
PubChem CID52665262
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea
SMILESCN(CCCNC(=O)Nc1ccc(OC(F)F)c(F)c1)c1ccccc1
InChIInChI=1S/C18H20F3N3O2/c1-24(14-6-3-2-4-7-14)11-5-10-22-18(25)23-13-8-9-16(15(19)12-13)26-17(20)21/h2-4,6-9,12,17H,5,10-11H2,1H3,(H2,22,23,25)
InChIKeyZXVGTEMACSMBAF-UHFFFAOYSA-N
XLogP4.08
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.08
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

N-[2-[[4-(difluoromethoxy)-3-fluorophenyl]carbamoylamino]ethyl]acetamide
CID 51085552
1-(3-methoxyphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 51290296
1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543075
1-[3-(N-methylanilino)propyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 60548052
4-(difluoromethoxy)-N-[3-(N-methylanilino)propyl]benzamide
CID 27746715
N,N-diethyl-4-[3-(N-methylanilino)propylcarbamoylamino]benzamide
CID 52594655
1-[4-(difluoromethoxy)-3-fluorophenyl]-3-propan-2-ylurea
CID 47261837
1-(2-chloro-4-fluorophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543085
2-chloro-N-[4-(difluoromethoxy)-3-fluorophenyl]acetamide
CID 60807874
N-[4-(difluoromethoxy)-3-fluorophenyl]propanamide
CID 61062106
1-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(2-hydroxyethyl)urea
CID 110894229
1-(2,5-dimethylphenyl)-3-[3-(N-methylanilino)propyl]urea
CID 3822405

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea?
The IUPAC name of 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea (CID 52665262) is 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea.
What is the SMILES notation for 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea?
The canonical SMILES for 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea is CN(CCCNC(=O)Nc1ccc(OC(F)F)c(F)c1)c1ccccc1.
What is the InChIKey of 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea?
The InChIKey is ZXVGTEMACSMBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-24(14-6-3-2-4-7-14)11-5-10-22-18(25)23-13-8-9-16(15(19)12-13)26-17(20)21/h2-4,6-9,12,17H,5,10-11H2,1H3,(H2,22,23,25).
What are the key properties of 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea?
1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea has a molecular weight of 367.37 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-3-fluorophenyl]-3-[3-(N-methylanilino)propyl]urea is sourced from PubChem (CID 52665262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).