3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol

C28H42N2O3 — CID 134318071

IUPAC3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol
SMILESCc1c(OCCCNCCCO)cccc1-c1cccc(OCCCN2CCCCC2)c1C
InChIInChI=1S/C28H42N2O3/c1-23-25(11-6-13-27(23)32-21-9-16-29-15-8-20-31)26-12-7-14-28(24(26)2)33-22-10-19-30-17-4-3-5-18-30/h6-7,11-14,29,31H,3-5,8-10,15-22H2,1-2H3
InChIKeyJHLMVXVFXPDKCB-UHFFFAOYSA-N
MW454.66 g/mol
LogP4.97
Rot. Bonds14

About 3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol

3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol (PubChem CID 134318071) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is 3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol.

Molecular Properties

Compound Name3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol
PubChem CID134318071
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol
SMILESCc1c(OCCCNCCCO)cccc1-c1cccc(OCCCN2CCCCC2)c1C
InChIInChI=1S/C28H42N2O3/c1-23-25(11-6-13-27(23)32-21-9-16-29-15-8-20-31)26-12-7-14-28(24(26)2)33-22-10-19-30-17-4-3-5-18-30/h6-7,11-14,29,31H,3-5,8-10,15-22H2,1-2H3
InChIKeyJHLMVXVFXPDKCB-UHFFFAOYSA-N
XLogP4.97
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[3-[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidin-4-amine
CID 142298746
1-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]pyrrolidin-3-ol
CID 134282493
1-[3-(3-bromo-2-methylphenoxy)propyl]piperidine
CID 163215227
1-[5-(2,3-dimethylphenoxy)pentyl]piperidine
CID 2057431
3-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]sulfinylamino]propanoic acid
CID 142298887
1-[3-[3-[3-[3-(3-carboxypiperidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid
CID 175890294
1-[4-(3-bromo-2-methylphenoxy)butyl]piperidine
CID 176718659
2-[3-(2,3-dimethylphenoxy)propylamino]ethanol
CID 2249838
(3R)-1-[3-[2-methyl-3-[2-methyl-3-[3-[2-(3-methylpyrazol-1-yl)ethylamino]propoxy]phenyl]phenoxy]propyl]pyrrolidin-3-ol
CID 134282629
3-(2-piperidin-1-ylethylamino)propan-1-ol
CID 53211307
(3R)-1-[3-[3-[3-[3-[3-(hydroxymethyl)piperidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol
CID 134282554
(3R)-1-[3-[3-[3-[3-[2-(4-chloropyrazol-1-yl)ethylamino]propoxy]-2-methylphenyl]-2-methylphenoxy]propyl]pyrrolidin-3-ol
CID 134282365

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol?
The IUPAC name of 3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol (CID 134318071) is 3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol.
What is the SMILES notation for 3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol?
The canonical SMILES for 3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol is Cc1c(OCCCNCCCO)cccc1-c1cccc(OCCCN2CCCCC2)c1C.
What is the InChIKey of 3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol?
The InChIKey is JHLMVXVFXPDKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O3/c1-23-25(11-6-13-27(23)32-21-9-16-29-15-8-20-31)26-12-7-14-28(24(26)2)33-22-10-19-30-17-4-3-5-18-30/h6-7,11-14,29,31H,3-5,8-10,15-22H2,1-2H3.
What are the key properties of 3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol?
3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol has a molecular weight of 454.66 g/mol, XLogP of 4.97, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propylamino]propan-1-ol is sourced from PubChem (CID 134318071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).