[3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea

C24H33F2N3O5 — CID 140849960

IUPAC[3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea
SMILESNC(=O)Nc1cccc(C(F)(F)COCCCCCCNCC(O)c2ccc(C(O)O)cc2)c1
InChIInChI=1S/C24H33F2N3O5/c25-24(26,19-6-5-7-20(14-19)29-23(27)33)16-34-13-4-2-1-3-12-28-15-21(30)17-8-10-18(11-9-17)22(31)32/h5-11,14,21-22,28,30-32H,1-4,12-13,15-16H2,(H3,27,29,33)
InChIKeyGAUWNMWQOQHMEP-UHFFFAOYSA-N
MW481.54 g/mol
LogP3.15
Rot. Bonds15

About [3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea

[3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea (PubChem CID 140849960) has the molecular formula C24H33F2N3O5 and a molecular weight of 481.54 g/mol. Its IUPAC name is [3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea.

Molecular Properties

Compound Name[3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea
PubChem CID140849960
Molecular FormulaC24H33F2N3O5
Molecular Weight481.54 g/mol
Exact Mass481.24
IUPAC Name[3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea
SMILESNC(=O)Nc1cccc(C(F)(F)COCCCCCCNCC(O)c2ccc(C(O)O)cc2)c1
InChIInChI=1S/C24H33F2N3O5/c25-24(26,19-6-5-7-20(14-19)29-23(27)33)16-34-13-4-2-1-3-12-28-15-21(30)17-8-10-18(11-9-17)22(31)32/h5-11,14,21-22,28,30-32H,1-4,12-13,15-16H2,(H3,27,29,33)
InChIKeyGAUWNMWQOQHMEP-UHFFFAOYSA-N
XLogP3.15
TPSA137.07 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 53.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea with MolForge

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Related Compounds

[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea
CID 69446586
[3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea
CID 69454272
[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]urea
CID 10238776
[3-[5-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]pentyl]phenyl]urea
CID 69445182
acetic acid;[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea
CID 69446585
2-amino-N'-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]propanediamide
CID 142276549
2-[3-(2-hydroxyethoxy)propylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 106309771
1-[3-[4-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]butyl]phenyl]-3-phenylurea
CID 10152918
2-(2-butoxyethylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 61171276
2-[6-(3,3-diphenylpropoxy)hexylamino]-1-phenylethanol
CID 67818674
[2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-(2-methyl-2-phenylpropoxy)hexylamino]ethyl]phenyl] acetate
CID 142887381
2-(3-ethoxypropylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60901091

Frequently Asked Questions

What is the IUPAC name of [3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea?
The IUPAC name of [3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea (CID 140849960) is [3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea.
What is the SMILES notation for [3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea?
The canonical SMILES for [3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea is NC(=O)Nc1cccc(C(F)(F)COCCCCCCNCC(O)c2ccc(C(O)O)cc2)c1.
What is the InChIKey of [3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea?
The InChIKey is GAUWNMWQOQHMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2N3O5/c25-24(26,19-6-5-7-20(14-19)29-23(27)33)16-34-13-4-2-1-3-12-28-15-21(30)17-8-10-18(11-9-17)22(31)32/h5-11,14,21-22,28,30-32H,1-4,12-13,15-16H2,(H3,27,29,33).
What are the key properties of [3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea?
[3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea has a molecular weight of 481.54 g/mol, XLogP of 3.15, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea is sourced from PubChem (CID 140849960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).