[1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid

C24H33NO6 — CID 71439560

IUPAC[1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1OC.OCC1CCCN(CCc2ccccc2)C1
InChIInChI=1S/C14H21NO.C10H12O5/c16-12-14-7-4-9-15(11-14)10-8-13-5-2-1-3-6-13;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h1-3,5-6,14,16H,4,7-12H2;4-5H,1-3H3,(H,11,12)
InChIKeyJKDZMXFHNLYMAS-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.34
Rot. Bonds8

About [1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid

[1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid (PubChem CID 71439560) has the molecular formula C24H33NO6 and a molecular weight of 431.53 g/mol. Its IUPAC name is [1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name[1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid
PubChem CID71439560
Molecular FormulaC24H33NO6
Molecular Weight431.53 g/mol
Exact Mass431.23
IUPAC Name[1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1OC.OCC1CCCN(CCc2ccccc2)C1
InChIInChI=1S/C14H21NO.C10H12O5/c16-12-14-7-4-9-15(11-14)10-8-13-5-2-1-3-6-13;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h1-3,5-6,14,16H,4,7-12H2;4-5H,1-3H3,(H,11,12)
InChIKeyJKDZMXFHNLYMAS-UHFFFAOYSA-N
XLogP3.34
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,5-trimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
CID 45205527
[(3S)-1-(3-phenylpropyl)piperidin-3-yl]methanol
CID 10966412
3-[3-[(3,4,5-trimethoxybenzoyl)oxymethyl]piperidin-1-yl]propyl 3,4,5-trimethoxybenzoate
CID 110185187
[(3R)-1-(2-phenylethyl)piperidin-3-yl]methanamine
CID 7219815
[1-(2-phenylethyl)piperidin-3-yl]methanamine
CID 6484148
N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]ethanamine
CID 54794486
oxalic acid;[4-(3-phenylpropyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 2927354
4-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113108846
N-ethyl-N-[[1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl]methyl]benzamide
CID 140931186
[1-(2-pyridin-3-ylethyl)piperidin-3-yl]methanol
CID 63262723
[(3S)-1-(4-phenylbutyl)pyrrolidin-3-yl]methanol
CID 129380566
3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 1145568

Frequently Asked Questions

What is the IUPAC name of [1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid?
The IUPAC name of [1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid (CID 71439560) is [1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for [1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid?
The canonical SMILES for [1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid is COc1cc(C(=O)O)cc(OC)c1OC.OCC1CCCN(CCc2ccccc2)C1.
What is the InChIKey of [1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid?
The InChIKey is JKDZMXFHNLYMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C10H12O5/c16-12-14-7-4-9-15(11-14)10-8-13-5-2-1-3-6-13;1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h1-3,5-6,14,16H,4,7-12H2;4-5H,1-3H3,(H,11,12).
What are the key properties of [1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid?
[1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid has a molecular weight of 431.53 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-phenylethyl)piperidin-3-yl]methanol;3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 71439560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).