1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol

C26H39N3O3 — CID 45238933

IUPAC1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCCc2cccnc2)cc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C26H39N3O3/c1-31-25-12-11-23(19-28-14-8-10-22-9-7-13-27-18-22)17-26(25)32-21-24(30)20-29-15-5-3-2-4-6-16-29/h7,9,11-13,17-18,24,28,30H,2-6,8,10,14-16,19-21H2,1H3
InChIKeyZXTCHIXLWPSVSR-UHFFFAOYSA-N
MW441.62 g/mol
LogP3.82
Rot. Bonds12

About 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol

1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol (PubChem CID 45238933) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol
PubChem CID45238933
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Name1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCCc2cccnc2)cc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C26H39N3O3/c1-31-25-12-11-23(19-28-14-8-10-22-9-7-13-27-18-22)17-26(25)32-21-24(30)20-29-15-5-3-2-4-6-16-29/h7,9,11-13,17-18,24,28,30H,2-6,8,10,14-16,19-21H2,1H3
InChIKeyZXTCHIXLWPSVSR-UHFFFAOYSA-N
XLogP3.82
TPSA66.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45210392
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320
1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45197962
(2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29152858
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol
CID 45238100
(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-3-yloxyethylamino)methyl]phenoxy]propan-2-ol
CID 42198394
1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45200364
1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45242332
(2S)-1-(azocan-1-yl)-3-[2-methoxy-4-[(2-pyridin-4-ylethylamino)methyl]phenoxy]propan-2-ol
CID 25275251
1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45181161

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol (CID 45238933) is 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol is COc1ccc(CNCCCc2cccnc2)cc1OCC(O)CN1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is ZXTCHIXLWPSVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-31-25-12-11-23(19-28-14-8-10-22-9-7-13-27-18-22)17-26(25)32-21-24(30)20-29-15-5-3-2-4-6-16-29/h7,9,11-13,17-18,24,28,30H,2-6,8,10,14-16,19-21H2,1H3.
What are the key properties of 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 441.62 g/mol, XLogP of 3.82, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45238933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).