1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol

C24H38N4O3 — CID 45170985

IUPAC1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCCn1ccnc1CNCc1ccc(OC)c(OCC(O)CN2CCCCCCC2)c1
InChIInChI=1S/C24H38N4O3/c1-3-28-14-11-26-24(28)17-25-16-20-9-10-22(30-2)23(15-20)31-19-21(29)18-27-12-7-5-4-6-8-13-27/h9-11,14-15,21,25,29H,3-8,12-13,16-19H2,1-2H3
InChIKeyJSGSHMKJHUFOCS-UHFFFAOYSA-N
MW430.59 g/mol
LogP3.21
Rot. Bonds11

About 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol

1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 45170985) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID45170985
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC Name1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCCn1ccnc1CNCc1ccc(OC)c(OCC(O)CN2CCCCCCC2)c1
InChIInChI=1S/C24H38N4O3/c1-3-28-14-11-26-24(28)17-25-16-20-9-10-22(30-2)23(15-20)31-19-21(29)18-27-12-7-5-4-6-8-13-27/h9-11,14-15,21,25,29H,3-8,12-13,16-19H2,1-2H3
InChIKeyJSGSHMKJHUFOCS-UHFFFAOYSA-N
XLogP3.21
TPSA71.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45230125
1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800
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
1-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45192086
1-[2-methoxy-5-[(2-pyridin-4-ylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243995
1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45223808
(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25309015
(2R)-1-[5-[[(2,5-difluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 42244130
1-[5-[(cyclopropylamino)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45248809
(2R)-1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 29152858
1-(azocan-1-yl)-3-[2-methoxy-5-[(2-pyrazin-2-ylethylamino)methyl]phenoxy]propan-2-ol
CID 45197962

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol (CID 45170985) is 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol is CCn1ccnc1CNCc1ccc(OC)c(OCC(O)CN2CCCCCCC2)c1.
What is the InChIKey of 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is JSGSHMKJHUFOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-3-28-14-11-26-24(28)17-25-16-20-9-10-22(30-2)23(15-20)31-19-21(29)18-27-12-7-5-4-6-8-13-27/h9-11,14-15,21,25,29H,3-8,12-13,16-19H2,1-2H3.
What are the key properties of 1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 430.59 g/mol, XLogP of 3.21, 11 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-[5-[[(1-ethylimidazol-2-yl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 45170985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).