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

C24H38N4O3 — CID 45200364

IUPAC1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCCn2cccn2)cc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C24H38N4O3/c1-30-23-10-9-21(18-25-11-7-15-28-16-8-12-26-28)17-24(23)31-20-22(29)19-27-13-5-3-2-4-6-14-27/h8-10,12,16-17,22,25,29H,2-7,11,13-15,18-20H2,1H3
InChIKeyZQSJUXNARQDVDX-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.08
Rot. Bonds12

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

1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol (PubChem CID 45200364) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol
PubChem CID45200364
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol
SMILESCOc1ccc(CNCCCn2cccn2)cc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C24H38N4O3/c1-30-23-10-9-21(18-25-11-7-15-28-16-8-12-26-28)17-24(23)31-20-22(29)19-27-13-5-3-2-4-6-14-27/h8-10,12,16-17,22,25,29H,2-7,11,13-15,18-20H2,1H3
InChIKeyZQSJUXNARQDVDX-UHFFFAOYSA-N
XLogP3.08
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-3-[2-methoxy-4-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propyl]piperidin-4-ol
CID 45232482
1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]propan-2-ol
CID 45238933
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995
1-[2-methoxy-5-[(3-pyridin-3-ylpropylamino)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45210392
1-[2-methoxy-5-[(2-phenylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45216188
(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25309015
1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45170985
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[(3-phenylpropylamino)methyl]phenoxy]propan-2-ol
CID 25369320
4-[2-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]phenol
CID 45226282
1-[2-methoxy-5-[[2-(4-methylphenyl)ethylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45181161
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

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol (CID 45200364) is 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol is COc1ccc(CNCCCn2cccn2)cc1OCC(O)CN1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol?
The InChIKey is ZQSJUXNARQDVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-30-23-10-9-21(18-25-11-7-15-28-16-8-12-26-28)17-24(23)31-20-22(29)19-27-13-5-3-2-4-6-14-27/h8-10,12,16-17,22,25,29H,2-7,11,13-15,18-20H2,1H3.
What are the key properties of 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol has a molecular weight of 430.59 g/mol, XLogP of 3.08, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-3-[2-methoxy-5-[(3-pyrazol-1-ylpropylamino)methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45200364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).