5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol

C24H34N2O4 — CID 51633838

IUPAC5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc(CN2CCC[C@H](N(C)CCc3ccc(OC)c(OC)c3)C2)cc1O
InChIInChI=1S/C24H34N2O4/c1-25(13-11-18-7-10-23(29-3)24(15-18)30-4)20-6-5-12-26(17-20)16-19-8-9-22(28-2)21(27)14-19/h7-10,14-15,20,27H,5-6,11-13,16-17H2,1-4H3/t20-/m0/s1
InChIKeyXPGPAKLIAHRHIX-FQEVSTJZSA-N
MW414.55 g/mol
LogP3.56
Rot. Bonds9

About 5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol

5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol (PubChem CID 51633838) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
PubChem CID51633838
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
SMILESCOc1ccc(CN2CCC[C@H](N(C)CCc3ccc(OC)c(OC)c3)C2)cc1O
InChIInChI=1S/C24H34N2O4/c1-25(13-11-18-7-10-23(29-3)24(15-18)30-4)20-6-5-12-26(17-20)16-19-8-9-22(28-2)21(27)14-19/h7-10,14-15,20,27H,5-6,11-13,16-17H2,1-4H3/t20-/m0/s1
InChIKeyXPGPAKLIAHRHIX-FQEVSTJZSA-N
XLogP3.56
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol
CID 51635899
1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone
CID 28955798
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine
CID 45233057
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine
CID 51634488
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2-oxazol-3-ylmethyl)piperidin-3-amine
CID 28734481
(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633849
(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633851
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 28850381
1-(1H-benzimidazol-2-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
CID 45247036
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine
CID 30673499
2-methoxy-5-[[methyl-[1-(2-phenylethyl)piperidin-3-yl]amino]methyl]phenol
CID 45174860

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol?
The IUPAC name of 5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol (CID 51633838) is 5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol.
What is the SMILES notation for 5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol?
The canonical SMILES for 5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol is COc1ccc(CN2CCC[C@H](N(C)CCc3ccc(OC)c(OC)c3)C2)cc1O.
What is the InChIKey of 5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol?
The InChIKey is XPGPAKLIAHRHIX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-25(13-11-18-7-10-23(29-3)24(15-18)30-4)20-6-5-12-26(17-20)16-19-8-9-22(28-2)21(27)14-19/h7-10,14-15,20,27H,5-6,11-13,16-17H2,1-4H3/t20-/m0/s1.
What are the key properties of 5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol?
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol has a molecular weight of 414.55 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol is sourced from PubChem (CID 51633838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).