3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide

C26H39N3O5 — CID 24764553

IUPAC3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide
SMILESCN(CCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1)c1cccc(C(N)=O)c1
InChIInChI=1S/C26H39N3O5/c1-29(23-9-6-8-21(17-23)26(27)33)13-7-15-34-14-5-3-2-4-12-28-18-25(32)20-10-11-24(31)22(16-20)19-30/h6,8-11,16-17,25,28,30-32H,2-5,7,12-15,18-19H2,1H3,(H2,27,33)/t25-/m0/s1
InChIKeyORBOKJXCZQLOJD-VWLOTQADSA-N
MW473.61 g/mol
LogP2.71
Rot. Bonds17

About 3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide

3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide (PubChem CID 24764553) has the molecular formula C26H39N3O5 and a molecular weight of 473.61 g/mol. Its IUPAC name is 3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide.

Molecular Properties

Compound Name3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide
PubChem CID24764553
Molecular FormulaC26H39N3O5
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide
SMILESCN(CCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1)c1cccc(C(N)=O)c1
InChIInChI=1S/C26H39N3O5/c1-29(23-9-6-8-21(17-23)26(27)33)13-7-15-34-14-5-3-2-4-12-28-18-25(32)20-10-11-24(31)22(16-20)19-30/h6,8-11,16-17,25,28,30-32H,2-5,7,12-15,18-19H2,1H3,(H2,27,33)/t25-/m0/s1
InChIKeyORBOKJXCZQLOJD-VWLOTQADSA-N
XLogP2.71
TPSA128.28 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 52.71
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

3-[3-[6-[[(2R)-2-(3-formamido-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]hexoxy]propyl-methylamino]benzamide
CID 87407706
[N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate
CID 87837020
[3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea
CID 69454272
[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea
CID 69446586
[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
N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide
CID 69178105
acetic acid;[3-[5-[5-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]phenyl]urea
CID 69446585
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
4-[1-hydroxy-2-(6-methoxyhexylamino)ethyl]-2-(hydroxymethyl)phenol
CID 20739121
2-(hydroxymethyl)-4-[1-hydroxy-2-[methyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenol;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 160924403
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide?
The IUPAC name of 3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide (CID 24764553) is 3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide.
What is the SMILES notation for 3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide?
The canonical SMILES for 3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide is CN(CCCOCCCCCCNC[C@H](O)c1ccc(O)c(CO)c1)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide?
The InChIKey is ORBOKJXCZQLOJD-VWLOTQADSA-N. The full InChI is InChI=1S/C26H39N3O5/c1-29(23-9-6-8-21(17-23)26(27)33)13-7-15-34-14-5-3-2-4-12-28-18-25(32)20-10-11-24(31)22(16-20)19-30/h6,8-11,16-17,25,28,30-32H,2-5,7,12-15,18-19H2,1H3,(H2,27,33)/t25-/m0/s1.
What are the key properties of 3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide?
3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide has a molecular weight of 473.61 g/mol, XLogP of 2.71, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]propyl-methylamino]benzamide is sourced from PubChem (CID 24764553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).