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

C23H32N2O3 — CID 51635899

IUPAC3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol
SMILESCOc1ccc(CCN(C)[C@H]2CCCN(Cc3cccc(O)c3)C2)cc1OC
InChIInChI=1S/C23H32N2O3/c1-24(13-11-18-9-10-22(27-2)23(15-18)28-3)20-7-5-12-25(17-20)16-19-6-4-8-21(26)14-19/h4,6,8-10,14-15,20,26H,5,7,11-13,16-17H2,1-3H3/t20-/m0/s1
InChIKeyBFUZEMULTLTKLU-FQEVSTJZSA-N
MW384.52 g/mol
LogP3.55
Rot. Bonds8

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

3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol (PubChem CID 51635899) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol
PubChem CID51635899
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol
SMILESCOc1ccc(CCN(C)[C@H]2CCCN(Cc3cccc(O)c3)C2)cc1OC
InChIInChI=1S/C23H32N2O3/c1-24(13-11-18-9-10-22(27-2)23(15-18)28-3)20-7-5-12-25(17-20)16-19-6-4-8-21(26)14-19/h4,6,8-10,14-15,20,26H,5,7,11-13,16-17H2,1-3H3/t20-/m0/s1
InChIKeyBFUZEMULTLTKLU-FQEVSTJZSA-N
XLogP3.55
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838
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)-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
(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
(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
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
2-chloro-4-[[3-[methyl(2-phenylethyl)amino]piperidin-1-yl]methyl]phenol
CID 45215252
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methylpiperidin-3-amine
CID 30673499

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol?
The IUPAC name of 3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol (CID 51635899) is 3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol is COc1ccc(CCN(C)[C@H]2CCCN(Cc3cccc(O)c3)C2)cc1OC.
What is the InChIKey of 3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol?
The InChIKey is BFUZEMULTLTKLU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-24(13-11-18-9-10-22(27-2)23(15-18)28-3)20-7-5-12-25(17-20)16-19-6-4-8-21(26)14-19/h4,6,8-10,14-15,20,26H,5,7,11-13,16-17H2,1-3H3/t20-/m0/s1.
What are the key properties of 3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol?
3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol has a molecular weight of 384.52 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 51635899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).