1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol

C15H24NO4+ — CID 6939511

IUPAC1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CCC(O)CC1
InChIInChI=1S/C15H23NO4/c1-18-13-9-15(20-3)14(19-2)8-11(13)10-16-6-4-12(17)5-7-16/h8-9,12,17H,4-7,10H2,1-3H3/p+1
InChIKeySAOFPHXMEXZHSU-UHFFFAOYSA-O
MW282.36 g/mol
LogP0.25
Rot. Bonds5

About 1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol

1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol (PubChem CID 6939511) has the molecular formula C15H24NO4+ and a molecular weight of 282.36 g/mol. Its IUPAC name is 1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol.

Molecular Properties

Compound Name1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol
PubChem CID6939511
Molecular FormulaC15H24NO4+
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol
SMILESCOc1cc(OC)c(OC)cc1C[NH+]1CCC(O)CC1
InChIInChI=1S/C15H23NO4/c1-18-13-9-15(20-3)14(19-2)8-11(13)10-16-6-4-12(17)5-7-16/h8-9,12,17H,4-7,10H2,1-3H3/p+1
InChIKeySAOFPHXMEXZHSU-UHFFFAOYSA-O
XLogP0.25
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]piperazine-1,4-diium
CID 7344854
(2R,6R)-2,6-dimethyl-4-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-yl]morpholine
CID 6556240
1-[(3,5-dimethoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 7319029
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-1-ium-4-ol
CID 7445212
1-[(4-methoxyphenyl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755149
1-[(1S,3S)-3-methylcyclohexyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6969723
1-(pyridin-4-ylmethyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755433
1-[(2R)-butan-2-yl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 6944893
(3R)-1-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 7442851
1-[(1-methylpyrrol-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 4755435
piperidin-1-yl-[(3S)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 1389078
1-(2,3-dimethylphenyl)-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-4-ium
CID 6983046

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol?
The IUPAC name of 1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol (CID 6939511) is 1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol.
What is the SMILES notation for 1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol?
The canonical SMILES for 1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol is COc1cc(OC)c(OC)cc1C[NH+]1CCC(O)CC1.
What is the InChIKey of 1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol?
The InChIKey is SAOFPHXMEXZHSU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23NO4/c1-18-13-9-15(20-3)14(19-2)8-11(13)10-16-6-4-12(17)5-7-16/h8-9,12,17H,4-7,10H2,1-3H3/p+1.
What are the key properties of 1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol?
1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol has a molecular weight of 282.36 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-4-ol is sourced from PubChem (CID 6939511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).