N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide

C23H30F2N2O4 — CID 88537953

IUPACN-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide
SMILESO=CNc1cc(CC(O)NCCCCCCOCC(F)(F)c2ccccc2)ccc1O
InChIInChI=1S/C23H30F2N2O4/c24-23(25,19-8-4-3-5-9-19)16-31-13-7-2-1-6-12-26-22(30)15-18-10-11-21(29)20(14-18)27-17-28/h3-5,8-11,14,17,22,26,29-30H,1-2,6-7,12-13,15-16H2,(H,27,28)
InChIKeyDBTNGZRAGMUCNZ-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.78
Rot. Bonds15

About N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide

N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide (PubChem CID 88537953) has the molecular formula C23H30F2N2O4 and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide.

Molecular Properties

Compound NameN-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide
PubChem CID88537953
Molecular FormulaC23H30F2N2O4
Molecular Weight436.50 g/mol
Exact Mass436.22
IUPAC NameN-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide
SMILESO=CNc1cc(CC(O)NCCCCCCOCC(F)(F)c2ccccc2)ccc1O
InChIInChI=1S/C23H30F2N2O4/c24-23(25,19-8-4-3-5-9-19)16-31-13-7-2-1-6-12-26-22(30)15-18-10-11-21(29)20(14-18)27-17-28/h3-5,8-11,14,17,22,26,29-30H,1-2,6-7,12-13,15-16H2,(H,27,28)
InChIKeyDBTNGZRAGMUCNZ-UHFFFAOYSA-N
XLogP3.78
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[6-[2,2-difluoro-2-(3-methoxyphenyl)ethoxy]hexylamino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 67976663
N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid
CID 24880071
N-[5-[(2R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 87920057
4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol
CID 69304247
[3-[2-[6-[[2-[4-(dihydroxymethyl)phenyl]-2-hydroxyethyl]amino]hexoxy]-1,1-difluoroethyl]phenyl]urea
CID 140849960
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-phenylbutoxy)phenyl]ethylamino]ethyl]phenyl]formamide
CID 10411388
bis(5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-1-hydroxyethyl]-8-hydroxy-1H-quinolin-2-one);naphthalene-1,5-disulfinate
CID 25065408
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 21435549
N-[5-[2-[2-[4-[3-(3-cyanophenyl)-4-methoxyphenoxy]phenyl]ethylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 87777297
6-(2,2-difluoro-2-phenylethoxy)-4,4-difluorohexanal
CID 86658314
N-[5-[(1S)-2-[6-[4-(2-tert-butyl-3-sulfamoylphenyl)butoxy]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 140555435
N-[5-[2-[6-[[2-(3-formamido-4-hydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;dihydrochloride
CID 21438047

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide?
The IUPAC name of N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide (CID 88537953) is N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide.
What is the SMILES notation for N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide?
The canonical SMILES for N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide is O=CNc1cc(CC(O)NCCCCCCOCC(F)(F)c2ccccc2)ccc1O.
What is the InChIKey of N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide?
The InChIKey is DBTNGZRAGMUCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N2O4/c24-23(25,19-8-4-3-5-9-19)16-31-13-7-2-1-6-12-26-22(30)15-18-10-11-21(29)20(14-18)27-17-28/h3-5,8-11,14,17,22,26,29-30H,1-2,6-7,12-13,15-16H2,(H,27,28).
What are the key properties of N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide?
N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide has a molecular weight of 436.50 g/mol, XLogP of 3.78, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide is sourced from PubChem (CID 88537953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).