(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

C22H38N2O3 — CID 25456877

IUPAC(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(CN(C)CCC(C)C)cc1OC[C@@H](O)CN1CCCCC1
InChIInChI=1S/C22H38N2O3/c1-18(2)10-13-23(3)15-19-8-9-21(26-4)22(14-19)27-17-20(25)16-24-11-6-5-7-12-24/h8-9,14,18,20,25H,5-7,10-13,15-17H2,1-4H3/t20-/m0/s1
InChIKeyAXKWOBOLDZIHLP-FQEVSTJZSA-N
MW378.56 g/mol
LogP3.40
Rot. Bonds11

About (2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol

(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (PubChem CID 25456877) has the molecular formula C22H38N2O3 and a molecular weight of 378.56 g/mol. Its IUPAC name is (2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
PubChem CID25456877
Molecular FormulaC22H38N2O3
Molecular Weight378.56 g/mol
Exact Mass378.29
IUPAC Name(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
SMILESCOc1ccc(CN(C)CCC(C)C)cc1OC[C@@H](O)CN1CCCCC1
InChIInChI=1S/C22H38N2O3/c1-18(2)10-13-23(3)15-19-8-9-21(26-4)22(14-19)27-17-20(25)16-24-11-6-5-7-12-24/h8-9,14,18,20,25H,5-7,10-13,15-17H2,1-4H3/t20-/m0/s1
InChIKeyAXKWOBOLDZIHLP-FQEVSTJZSA-N
XLogP3.40
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol with MolForge

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Related Compounds

1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
(2S)-1-[2-methoxy-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 28698282
1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 45184487
1-[2-methoxy-5-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72941310
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol
CID 97273699
methyl 2-[[3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl-methylamino]acetate
CID 45211125
(2R)-1-[2-methoxy-5-[[methyl-[(3-methyl-1,2-oxazol-5-yl)methyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 97268284
1-(azocan-1-yl)-3-[5-[[(1-ethylimidazol-2-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45230125
1-[2-methoxy-5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243146
(2S)-1-[2-methoxy-5-[[methyl(2-phenylethyl)amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 51633984
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol (CID 25456877) is (2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is COc1ccc(CN(C)CCC(C)C)cc1OC[C@@H](O)CN1CCCCC1.
What is the InChIKey of (2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
The InChIKey is AXKWOBOLDZIHLP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H38N2O3/c1-18(2)10-13-23(3)15-19-8-9-21(26-4)22(14-19)27-17-20(25)16-24-11-6-5-7-12-24/h8-9,14,18,20,25H,5-7,10-13,15-17H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol?
(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 378.56 g/mol, XLogP of 3.40, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 25456877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).