3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea

C25H34F2N2O4 — CID 19934084

IUPAC3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea
SMILESCCCCCCCN(C(=O)Nc1ccc(F)cc1F)C(OCC(OC)OC)c1ccccc1
InChIInChI=1S/C25H34F2N2O4/c1-4-5-6-7-11-16-29(25(30)28-22-15-14-20(26)17-21(22)27)24(19-12-9-8-10-13-19)33-18-23(31-2)32-3/h8-10,12-15,17,23-24H,4-7,11,16,18H2,1-3H3,(H,28,30)
InChIKeyOFQVENMAWOGWAU-UHFFFAOYSA-N
MW464.55 g/mol
LogP6.10
Rot. Bonds14

About 3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea

3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea (PubChem CID 19934084) has the molecular formula C25H34F2N2O4 and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea
PubChem CID19934084
Molecular FormulaC25H34F2N2O4
Molecular Weight464.55 g/mol
Exact Mass464.25
IUPAC Name3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea
SMILESCCCCCCCN(C(=O)Nc1ccc(F)cc1F)C(OCC(OC)OC)c1ccccc1
InChIInChI=1S/C25H34F2N2O4/c1-4-5-6-7-11-16-29(25(30)28-22-15-14-20(26)17-21(22)27)24(19-12-9-8-10-13-19)33-18-23(31-2)32-3/h8-10,12-15,17,23-24H,4-7,11,16,18H2,1-3H3,(H,28,30)
InChIKeyOFQVENMAWOGWAU-UHFFFAOYSA-N
XLogP6.10
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.55
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2,4-difluorophenyl)-2-phenylpentanamide
CID 2547216
3-(2,4-difluorophenyl)-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
CID 42721888
3-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]-2-ethoxypropanoic acid
CID 57438214
5-fluoro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61199857
2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanylpropanoic acid
CID 142216124
N-(2,4-difluorophenyl)hexanamide
CID 3484261
3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea
CID 15137652
1-[2-(4-tert-butylsulfanylphenyl)ethyl]-3-(2,4-difluorophenyl)-1-heptylurea
CID 118688830
3-(2,4-difluorophenyl)-1-(2-dodecyltetrazol-5-yl)-1-phenylurea
CID 15230638
2-(2-benzhydryloxyethylsulfanyl)-N-(2,4-difluorophenyl)propanamide
CID 18290907
(2S)-2-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]-N-hydroxy-3-methylbutanamide
CID 10833427
1-(3-aminopropyl)-3-(2,4-difluorophenyl)-1-propylurea
CID 43288499

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea?
The IUPAC name of 3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea (CID 19934084) is 3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea.
What is the SMILES notation for 3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea?
The canonical SMILES for 3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea is CCCCCCCN(C(=O)Nc1ccc(F)cc1F)C(OCC(OC)OC)c1ccccc1.
What is the InChIKey of 3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea?
The InChIKey is OFQVENMAWOGWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2N2O4/c1-4-5-6-7-11-16-29(25(30)28-22-15-14-20(26)17-21(22)27)24(19-12-9-8-10-13-19)33-18-23(31-2)32-3/h8-10,12-15,17,23-24H,4-7,11,16,18H2,1-3H3,(H,28,30).
What are the key properties of 3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea?
3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea has a molecular weight of 464.55 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)-1-[2,2-dimethoxyethoxy(phenyl)methyl]-1-heptylurea is sourced from PubChem (CID 19934084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).