[(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol

C23H31NO4 — CID 42215033

IUPAC[(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol
SMILESCOc1cc(OC)c(OC)cc1CN1CCC[C@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C23H31NO4/c1-26-20-13-22(28-3)21(27-2)12-19(20)15-24-11-7-10-23(16-24,17-25)14-18-8-5-4-6-9-18/h4-6,8-9,12-13,25H,7,10-11,14-17H2,1-3H3/t23-/m0/s1
InChIKeyHLMNFTOXVFVORC-QHCPKHFHSA-N
MW385.50 g/mol
LogP3.53
Rot. Bonds8

About [(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol

[(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol (PubChem CID 42215033) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is [(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol
PubChem CID42215033
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name[(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol
SMILESCOc1cc(OC)c(OC)cc1CN1CCC[C@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C23H31NO4/c1-26-20-13-22(28-3)21(27-2)12-19(20)15-24-11-7-10-23(16-24,17-25)14-18-8-5-4-6-9-18/h4-6,8-9,12-13,25H,7,10-11,14-17H2,1-3H3/t23-/m0/s1
InChIKeyHLMNFTOXVFVORC-QHCPKHFHSA-N
XLogP3.53
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-(2-phenylethyl)piperidin-3-yl]methanol
CID 25309995
[1-[(2-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 45213151
4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-2,6-dimethoxyphenol
CID 26410395
[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 25488539
[1-[(3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 45196442
[3-[(3-chlorophenyl)methyl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]methanol
CID 23723435
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614
4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615
2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 28954788
2-chloro-4-[[(3R)-3-(hydroxymethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-yl]methyl]-6-methoxyphenol
CID 25278692
[(3R)-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 97125314
[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-methoxyethyl)piperidin-3-yl]methanol
CID 72874241

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol?
The IUPAC name of [(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol (CID 42215033) is [(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol is COc1cc(OC)c(OC)cc1CN1CCC[C@](CO)(Cc2ccccc2)C1.
What is the InChIKey of [(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol?
The InChIKey is HLMNFTOXVFVORC-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H31NO4/c1-26-20-13-22(28-3)21(27-2)12-19(20)15-24-11-7-10-23(16-24,17-25)14-18-8-5-4-6-9-18/h4-6,8-9,12-13,25H,7,10-11,14-17H2,1-3H3/t23-/m0/s1.
What are the key properties of [(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol?
[(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol has a molecular weight of 385.50 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-benzyl-1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 42215033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).