1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol

C22H36N2O4 — CID 97276509

IUPAC1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESCOc1cc(CN2CCCCCC2)ccc1OC[C@@H](O)CN1CCC(O)CC1
InChIInChI=1S/C22H36N2O4/c1-27-22-14-18(15-23-10-4-2-3-5-11-23)6-7-21(22)28-17-20(26)16-24-12-8-19(25)9-13-24/h6-7,14,19-20,25-26H,2-5,8-13,15-17H2,1H3/t20-/m0/s1
InChIKeyQSEYHUGWQCUNGK-FQEVSTJZSA-N
MW392.54 g/mol
LogP2.27
Rot. Bonds8

About 1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol

1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol (PubChem CID 97276509) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
PubChem CID97276509
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESCOc1cc(CN2CCCCCC2)ccc1OC[C@@H](O)CN1CCC(O)CC1
InChIInChI=1S/C22H36N2O4/c1-27-22-14-18(15-23-10-4-2-3-5-11-23)6-7-21(22)28-17-20(26)16-24-12-8-19(25)9-13-24/h6-7,14,19-20,25-26H,2-5,8-13,15-17H2,1H3/t20-/m0/s1
InChIKeyQSEYHUGWQCUNGK-FQEVSTJZSA-N
XLogP2.27
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-[(2R)-3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97273948
1-[3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 72869940
1-[(2S)-2-hydroxy-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-ol
CID 97277352
1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45203017
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
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-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97281091
1-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methoxyphenoxy]-3-piperidin-1-ylpropan-2-ol
CID 72892821
(2R)-1-[5-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 97277129

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The IUPAC name of 1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol (CID 97276509) is 1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The canonical SMILES for 1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol is COc1cc(CN2CCCCCC2)ccc1OC[C@@H](O)CN1CCC(O)CC1.
What is the InChIKey of 1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The InChIKey is QSEYHUGWQCUNGK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-27-22-14-18(15-23-10-4-2-3-5-11-23)6-7-21(22)28-17-20(26)16-24-12-8-19(25)9-13-24/h6-7,14,19-20,25-26H,2-5,8-13,15-17H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol has a molecular weight of 392.54 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol is sourced from PubChem (CID 97276509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).