5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate

C22H29NO6 — CID 23352578

IUPAC5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate
SMILESO=C(Cc1cccc(O)c1)OCCCCCNCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C22H29NO6/c24-15-18-13-17(7-8-20(18)26)21(27)14-23-9-2-1-3-10-29-22(28)12-16-5-4-6-19(25)11-16/h4-8,11,13,21,23-27H,1-3,9-10,12,14-15H2
InChIKeyKYXLGGSCINRFAM-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.17
Rot. Bonds12

About 5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate

5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate (PubChem CID 23352578) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate.

Molecular Properties

Compound Name5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate
PubChem CID23352578
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate
SMILESO=C(Cc1cccc(O)c1)OCCCCCNCC(O)c1ccc(O)c(CO)c1
InChIInChI=1S/C22H29NO6/c24-15-18-13-17(7-8-20(18)26)21(27)14-23-9-2-1-3-10-29-22(28)12-16-5-4-6-19(25)11-16/h4-8,11,13,21,23-27H,1-3,9-10,12,14-15H2
InChIKeyKYXLGGSCINRFAM-UHFFFAOYSA-N
XLogP2.17
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexyl 2-phenylacetate;oxalic acid
CID 23352677
3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
CID 66846313
4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
CID 66845001
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol
CID 20739121
3-[6-[4-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]butoxy]hexyl]benzenesulfonamide
CID 69199795
[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
[3-[3-[7-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]heptoxy]propyl]phenyl]methanesulfonamide
CID 66850294
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135

Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate?
The IUPAC name of 5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate (CID 23352578) is 5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate.
What is the SMILES notation for 5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate?
The canonical SMILES for 5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate is O=C(Cc1cccc(O)c1)OCCCCCNCC(O)c1ccc(O)c(CO)c1.
What is the InChIKey of 5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate?
The InChIKey is KYXLGGSCINRFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c24-15-18-13-17(7-8-20(18)26)21(27)14-23-9-2-1-3-10-29-22(28)12-16-5-4-6-19(25)11-16/h4-8,11,13,21,23-27H,1-3,9-10,12,14-15H2.
What are the key properties of 5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate?
5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate has a molecular weight of 403.48 g/mol, XLogP of 2.17, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentyl 2-(3-hydroxyphenyl)acetate is sourced from PubChem (CID 23352578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).