1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol

C25H42N2O4 — CID 45203017

IUPAC1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1cc(CN2CCC(CCO)CC2)ccc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C25H42N2O4/c1-30-25-17-22(18-27-14-9-21(10-15-27)11-16-28)7-8-24(25)31-20-23(29)19-26-12-5-3-2-4-6-13-26/h7-8,17,21,23,28-29H,2-6,9-16,18-20H2,1H3
InChIKeyUSHCMVHHZFZQBA-UHFFFAOYSA-N
MW434.62 g/mol
LogP3.30
Rot. Bonds10

About 1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol

1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 45203017) has the molecular formula C25H42N2O4 and a molecular weight of 434.62 g/mol. Its IUPAC name is 1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol
PubChem CID45203017
Molecular FormulaC25H42N2O4
Molecular Weight434.62 g/mol
Exact Mass434.31
IUPAC Name1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol
SMILESCOc1cc(CN2CCC(CCO)CC2)ccc1OCC(O)CN1CCCCCCC1
InChIInChI=1S/C25H42N2O4/c1-30-25-17-22(18-27-14-9-21(10-15-27)11-16-28)7-8-24(25)31-20-23(29)19-26-12-5-3-2-4-6-13-26/h7-8,17,21,23,28-29H,2-6,9-16,18-20H2,1H3
InChIKeyUSHCMVHHZFZQBA-UHFFFAOYSA-N
XLogP3.30
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol with MolForge

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Related Compounds

(2R)-1-[5-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277129
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride
CID 172909838
1-[[3-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-methoxyphenyl]methyl]piperidine-4-carboxamide
CID 97278013
1-[[3-[3-(azocan-1-yl)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperidine-4-carbonitrile
CID 172661656
1-[(1R,5S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175642732
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
1-[3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 72869940
1-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337
1-[(2R)-3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97273948

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol (CID 45203017) is 1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol is COc1cc(CN2CCC(CCO)CC2)ccc1OCC(O)CN1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is USHCMVHHZFZQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O4/c1-30-25-17-22(18-27-14-9-21(10-15-27)11-16-28)7-8-24(25)31-20-23(29)19-26-12-5-3-2-4-6-13-26/h7-8,17,21,23,28-29H,2-6,9-16,18-20H2,1H3.
What are the key properties of 1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol?
1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 434.62 g/mol, XLogP of 3.30, 10 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-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 45203017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).