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

C26H38N2O4 — CID 45242332

IUPAC1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1cccc(CNCc2ccc(OC)c(OCC(O)CN3CCCCCCC3)c2)c1
InChIInChI=1S/C26H38N2O4/c1-30-24-10-8-9-21(15-24)17-27-18-22-11-12-25(31-2)26(16-22)32-20-23(29)19-28-13-6-4-3-5-7-14-28/h8-12,15-16,23,27,29H,3-7,13-14,17-20H2,1-2H3
InChIKeyUFEPQAILEPGCSD-UHFFFAOYSA-N
MW442.60 g/mol
LogP4.00
Rot. Bonds11

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

1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 45242332) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
PubChem CID45242332
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCOc1cccc(CNCc2ccc(OC)c(OCC(O)CN3CCCCCCC3)c2)c1
InChIInChI=1S/C26H38N2O4/c1-30-24-10-8-9-21(15-24)17-27-18-22-11-12-25(31-2)26(16-22)32-20-23(29)19-28-13-6-4-3-5-7-14-28/h8-12,15-16,23,27,29H,3-7,13-14,17-20H2,1-2H3
InChIKeyUFEPQAILEPGCSD-UHFFFAOYSA-N
XLogP4.00
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45192086
1-(azocan-1-yl)-3-[5-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45223808
(2R)-1-(azocan-1-yl)-3-[2-methoxy-4-[[(3-methylphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 42303255
1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800
1-(azepan-1-yl)-3-[4-[[(3-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45245507
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-[5-[[2-(3-fluorophenyl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45245076
(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
4-[2-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]ethyl]phenol
CID 45226282
1-[5-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45173198

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol (CID 45242332) is 1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol is COc1cccc(CNCc2ccc(OC)c(OCC(O)CN3CCCCCCC3)c2)c1.
What is the InChIKey of 1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is UFEPQAILEPGCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-30-24-10-8-9-21(15-24)17-27-18-22-11-12-25(31-2)26(16-22)32-20-23(29)19-28-13-6-4-3-5-7-14-28/h8-12,15-16,23,27,29H,3-7,13-14,17-20H2,1-2H3.
What are the key properties of 1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[2-methoxy-5-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 442.60 g/mol, XLogP of 4.00, 11 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-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45242332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).