4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol

C27H42N2O5 — CID 77196027

IUPAC4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol
SMILESCN(C)c1cccc(COCCOCCCCCCNCC(O)c2ccc(O)c(CCO)c2)c1
InChIInChI=1S/C27H42N2O5/c1-29(2)25-9-7-8-22(18-25)21-34-17-16-33-15-6-4-3-5-13-28-20-27(32)23-10-11-26(31)24(19-23)12-14-30/h7-11,18-19,27-28,30-32H,3-6,12-17,20-21H2,1-2H3
InChIKeyQZCMQPQBJAUNMV-UHFFFAOYSA-N
MW474.64 g/mol
LogP3.41
Rot. Bonds18

About 4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol

4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol (PubChem CID 77196027) has the molecular formula C27H42N2O5 and a molecular weight of 474.64 g/mol. Its IUPAC name is 4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol.

Molecular Properties

Compound Name4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol
PubChem CID77196027
Molecular FormulaC27H42N2O5
Molecular Weight474.64 g/mol
Exact Mass474.31
IUPAC Name4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol
SMILESCN(C)c1cccc(COCCOCCCCCCNCC(O)c2ccc(O)c(CCO)c2)c1
InChIInChI=1S/C27H42N2O5/c1-29(2)25-9-7-8-22(18-25)21-34-17-16-33-15-6-4-3-5-13-28-20-27(32)23-10-11-26(31)24(19-23)12-14-30/h7-11,18-19,27-28,30-32H,3-6,12-17,20-21H2,1-2H3
InChIKeyQZCMQPQBJAUNMV-UHFFFAOYSA-N
XLogP3.41
TPSA94.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-(2-hydroxyethyl)-4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol
CID 66845237
N-[3-[2-[6-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]-N-phenylacetamide
CID 69178105
4-[(1R)-1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
CID 66845001
3-[2-[6-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]benzenesulfonamide
CID 66846313
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 5152
[3-[3-[2-[6-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]hexoxy]ethoxymethyl]phenyl]phenyl] acetate
CID 66845256
[2-(2-hydroxyethyl)-4-[1-hydroxy-2-[6-[2-[(3-iodophenyl)methoxy]ethoxy]hexylamino]ethyl]phenyl] acetate
CID 77195720
2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol;propanoic acid
CID 174982135
[N-carbamoyl-3-[5-[5-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]pentoxy]pentyl]anilino] acetate
CID 87837020
sodium;hydride;2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenol
CID 175593239
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
4-[(1R)-1-hydroxy-2-[6-[4-[3-(4-hydroxyphenyl)phenyl]butoxy]hexylamino]ethyl]-2-(hydroxymethyl)phenol
CID 142890282

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol?
The IUPAC name of 4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol (CID 77196027) is 4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol.
What is the SMILES notation for 4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol?
The canonical SMILES for 4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol is CN(C)c1cccc(COCCOCCCCCCNCC(O)c2ccc(O)c(CCO)c2)c1.
What is the InChIKey of 4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol?
The InChIKey is QZCMQPQBJAUNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O5/c1-29(2)25-9-7-8-22(18-25)21-34-17-16-33-15-6-4-3-5-13-28-20-27(32)23-10-11-26(31)24(19-23)12-14-30/h7-11,18-19,27-28,30-32H,3-6,12-17,20-21H2,1-2H3.
What are the key properties of 4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol?
4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol has a molecular weight of 474.64 g/mol, XLogP of 3.41, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[2-[[3-(dimethylamino)phenyl]methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(2-hydroxyethyl)phenol is sourced from PubChem (CID 77196027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).