1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride

C22H39Cl2N3O4 — CID 172909838

IUPAC1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride
SMILESCOc1cc(CN2CCC(N)CC2)ccc1OCC(O)CN1CCC(CO)CC1.Cl.Cl
InChIInChI=1S/C22H37N3O4.2ClH/c1-28-22-12-18(13-24-10-6-19(23)7-11-24)2-3-21(22)29-16-20(27)14-25-8-4-17(15-26)5-9-25;;/h2-3,12,17,19-20,26-27H,4-11,13-16,23H2,1H3;2*1H
InChIKeyZAUWEFOFTGOVBB-UHFFFAOYSA-N
MW480.48 g/mol
LogP1.91
Rot. Bonds9

About 1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride

1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride (PubChem CID 172909838) has the molecular formula C22H39Cl2N3O4 and a molecular weight of 480.48 g/mol. Its IUPAC name is 1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride
PubChem CID172909838
Molecular FormulaC22H39Cl2N3O4
Molecular Weight480.48 g/mol
Exact Mass479.23
IUPAC Name1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride
SMILESCOc1cc(CN2CCC(N)CC2)ccc1OCC(O)CN1CCC(CO)CC1.Cl.Cl
InChIInChI=1S/C22H37N3O4.2ClH/c1-28-22-12-18(13-24-10-6-19(23)7-11-24)2-3-21(22)29-16-20(27)14-25-8-4-17(15-26)5-9-25;;/h2-3,12,17,19-20,26-27H,4-11,13-16,23H2,1H3;2*1H
InChIKeyZAUWEFOFTGOVBB-UHFFFAOYSA-N
XLogP1.91
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(azocan-1-yl)-3-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45203017
1-[3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 72869940
1-[(2R)-3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97273948
(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-[(2S)-2-hydroxy-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-ol
CID 97277352
1-[2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72853462
1-[[3-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-methoxyphenyl]methyl]piperidine-4-carboxamide
CID 97278013
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-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-3-[2-methoxy-4-(piperazin-1-ylmethyl)phenoxy]propan-2-ol
CID 172665918

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride?
The IUPAC name of 1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride (CID 172909838) is 1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride?
The canonical SMILES for 1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride is COc1cc(CN2CCC(N)CC2)ccc1OCC(O)CN1CCC(CO)CC1.Cl.Cl.
What is the InChIKey of 1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride?
The InChIKey is ZAUWEFOFTGOVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4.2ClH/c1-28-22-12-18(13-24-10-6-19(23)7-11-24)2-3-21(22)29-16-20(27)14-25-8-4-17(15-26)5-9-25;;/h2-3,12,17,19-20,26-27H,4-11,13-16,23H2,1H3;2*1H.
What are the key properties of 1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride?
1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride has a molecular weight of 480.48 g/mol, XLogP of 1.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminopiperidin-1-yl)methyl]-2-methoxyphenoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol;dihydrochloride is sourced from PubChem (CID 172909838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).