4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol

C22H36N2O4 — CID 26327292

IUPAC4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol
SMILESCOc1ccc(CNC2CCC(O)CC2)cc1OC[C@@H](O)CN1CCCCC1
InChIInChI=1S/C22H36N2O4/c1-27-21-10-5-17(14-23-18-6-8-19(25)9-7-18)13-22(21)28-16-20(26)15-24-11-3-2-4-12-24/h5,10,13,18-20,23,25-26H,2-4,6-9,11-12,14-16H2,1H3/t18?,19?,20-/m0/s1
InChIKeyGSEQLNOCRSHCAK-MHJFOBGBSA-N
MW392.54 g/mol
LogP2.31
Rot. Bonds9

About 4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol

4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol (PubChem CID 26327292) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is 4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol
PubChem CID26327292
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol
SMILESCOc1ccc(CNC2CCC(O)CC2)cc1OC[C@@H](O)CN1CCCCC1
InChIInChI=1S/C22H36N2O4/c1-27-21-10-5-17(14-23-18-6-8-19(25)9-7-18)13-22(21)28-16-20(26)15-24-11-3-2-4-12-24/h5,10,13,18-20,23,25-26H,2-4,6-9,11-12,14-16H2,1H3/t18?,19?,20-/m0/s1
InChIKeyGSEQLNOCRSHCAK-MHJFOBGBSA-N
XLogP2.31
TPSA74.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol with MolForge

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Related Compounds

1-[5-[(cyclopropylamino)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45248809
1-(azocan-1-yl)-3-[2-methoxy-5-[[(1-propylpiperidin-4-yl)amino]methyl]phenoxy]propan-2-ol
CID 45247292
1-[4-[(cycloheptylamino)methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 45239803
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
(2R)-1-[4-[(cyclohexylamino)methyl]-2-methoxyphenoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 25297739
4-[[3-[(2R)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol
CID 42381664
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-methoxyphenyl)methylamino]methyl]phenoxy]propan-2-ol
CID 45242332
(2R)-1-[2-methoxy-5-[(2-methylsulfanylethylamino)methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25309015
1-[2-methoxy-5-[[(3-methylphenyl)methylamino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45192086
(2R)-1-[5-[[(2,5-difluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 42244130

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol?
The IUPAC name of 4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol (CID 26327292) is 4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol?
The canonical SMILES for 4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol is COc1ccc(CNC2CCC(O)CC2)cc1OC[C@@H](O)CN1CCCCC1.
What is the InChIKey of 4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol?
The InChIKey is GSEQLNOCRSHCAK-MHJFOBGBSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-27-21-10-5-17(14-23-18-6-8-19(25)9-7-18)13-22(21)28-16-20(26)15-24-11-3-2-4-12-24/h5,10,13,18-20,23,25-26H,2-4,6-9,11-12,14-16H2,1H3/t18?,19?,20-/m0/s1.
What are the key properties of 4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol?
4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol has a molecular weight of 392.54 g/mol, XLogP of 2.31, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]-4-methoxyphenyl]methylamino]cyclohexan-1-ol is sourced from PubChem (CID 26327292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).