1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid

C21H31NO8 — CID 73243580

IUPAC1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid
SMILESCC=Cc1ccc(OCC(O)CN2CCCCC2CO)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H29NO4.C2H2O4/c1-3-6-15-8-9-18(19(11-15)23-2)24-14-17(22)12-20-10-5-4-7-16(20)13-21;3-1(4)2(5)6/h3,6,8-9,11,16-17,21-22H,4-5,7,10,12-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySYQGGVLNXTUYEK-UHFFFAOYSA-N
MW425.48 g/mol
LogP1.47
Rot. Bonds8

About 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid

1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid (PubChem CID 73243580) has the molecular formula C21H31NO8 and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid
PubChem CID73243580
Molecular FormulaC21H31NO8
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid
SMILESCC=Cc1ccc(OCC(O)CN2CCCCC2CO)c(OC)c1.O=C(O)C(=O)O
InChIInChI=1S/C19H29NO4.C2H2O4/c1-3-6-15-8-9-18(19(11-15)23-2)24-14-17(22)12-20-10-5-4-7-16(20)13-21;3-1(4)2(5)6/h3,6,8-9,11,16-17,21-22H,4-5,7,10,12-14H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySYQGGVLNXTUYEK-UHFFFAOYSA-N
XLogP1.47
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[1-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 55506560
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
(3aR,7aR)-2-[(2R)-2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129420701
cyclopropyl-[(2R)-2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]azanium
CID 7830788
(2R)-1-(azocan-1-ium-1-yl)-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 2510300
1-(2-aminophenoxy)-3-[2-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 61406761
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 2370312
2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119490153
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 55832405
(2S)-1-[(2R)-2-(hydroxymethyl)piperidin-1-yl]-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 11923360
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride
CID 45283603
hydron;1-(2-methoxy-4-prop-2-enylphenoxy)-3-(2-methylpiperidin-1-yl)propan-2-ol;chloride
CID 2997672

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid?
The IUPAC name of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid (CID 73243580) is 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid.
What is the SMILES notation for 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid?
The canonical SMILES for 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid is CC=Cc1ccc(OCC(O)CN2CCCCC2CO)c(OC)c1.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid?
The InChIKey is SYQGGVLNXTUYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4.C2H2O4/c1-3-6-15-8-9-18(19(11-15)23-2)24-14-17(22)12-20-10-5-4-7-16(20)13-21;3-1(4)2(5)6/h3,6,8-9,11,16-17,21-22H,4-5,7,10,12-14H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid?
1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid has a molecular weight of 425.48 g/mol, XLogP of 1.47, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxy-4-prop-1-enylphenoxy)propan-2-ol;oxalic acid is sourced from PubChem (CID 73243580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).