1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol

C26H45N3O3 — CID 45247292

IUPAC1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol
SMILESCCCN1CCC(NCc2ccc(OC)c(OCC(O)CN3CCCCCCC3)c2)CC1
InChIInChI=1S/C26H45N3O3/c1-3-13-28-16-11-23(12-17-28)27-19-22-9-10-25(31-2)26(18-22)32-21-24(30)20-29-14-7-5-4-6-8-15-29/h9-10,18,23-24,27,30H,3-8,11-17,19-21H2,1-2H3
InChIKeyYTYVZMPWRRGCES-UHFFFAOYSA-N
MW447.66 g/mol
LogP3.66
Rot. Bonds11

About 1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol

1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol (PubChem CID 45247292) has the molecular formula C26H45N3O3 and a molecular weight of 447.66 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol
PubChem CID45247292
Molecular FormulaC26H45N3O3
Molecular Weight447.66 g/mol
Exact Mass447.35
IUPAC Name1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol
SMILESCCCN1CCC(NCc2ccc(OC)c(OCC(O)CN3CCCCCCC3)c2)CC1
InChIInChI=1S/C26H45N3O3/c1-3-13-28-16-11-23(12-17-28)27-19-22-9-10-25(31-2)26(18-22)32-21-24(30)20-29-14-7-5-4-6-8-15-29/h9-10,18,23-24,27,30H,3-8,11-17,19-21H2,1-2H3
InChIKeyYTYVZMPWRRGCES-UHFFFAOYSA-N
XLogP3.66
TPSA57.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.66
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[5-[(cyclopropylamino)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45248809
4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol
CID 26327292
1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45239803
(2R)-1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25297739
1-[5-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 74229800
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[[3-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-methoxyphenyl]methyl]piperidine-4-carboxamide
CID 97278013
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-[5-[(cyclobutylamino)methyl]-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol
CID 45208012
1-[2-methoxy-4-[[(1-methylpiperidin-4-yl)methylamino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45201700
1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 172661656

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol (CID 45247292) is 1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol is CCCN1CCC(NCc2ccc(OC)c(OCC(O)CN3CCCCCCC3)c2)CC1.
What is the InChIKey of 1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol?
The InChIKey is YTYVZMPWRRGCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O3/c1-3-13-28-16-11-23(12-17-28)27-19-22-9-10-25(31-2)26(18-22)32-21-24(30)20-29-14-7-5-4-6-8-15-29/h9-10,18,23-24,27,30H,3-8,11-17,19-21H2,1-2H3.
What are the key properties of 1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol has a molecular weight of 447.66 g/mol, XLogP of 3.66, 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-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45247292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).