(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine

C22H32N4O2S — CID 51634488

IUPAC(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(Cc3cnc(SC)nc3)C2)cc1OC
InChIInChI=1S/C22H32N4O2S/c1-25(11-9-17-7-8-20(27-2)21(12-17)28-3)19-6-5-10-26(16-19)15-18-13-23-22(29-4)24-14-18/h7-8,12-14,19H,5-6,9-11,15-16H2,1-4H3/t19-/m1/s1
InChIKeyGMOFKHYKGKAIBL-LJQANCHMSA-N
MW416.59 g/mol
LogP3.35
Rot. Bonds9

About (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine

(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine (PubChem CID 51634488) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine.

Molecular Properties

Compound Name(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine
PubChem CID51634488
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine
SMILESCOc1ccc(CCN(C)[C@@H]2CCCN(Cc3cnc(SC)nc3)C2)cc1OC
InChIInChI=1S/C22H32N4O2S/c1-25(11-9-17-7-8-20(27-2)21(12-17)28-3)19-6-5-10-26(16-19)15-18-13-23-22(29-4)24-14-18/h7-8,12-14,19H,5-6,9-11,15-16H2,1-4H3/t19-/m1/s1
InChIKeyGMOFKHYKGKAIBL-LJQANCHMSA-N
XLogP3.35
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(pyridin-3-ylmethyl)piperidin-3-amine
CID 45233057
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2-oxazol-3-ylmethyl)piperidin-3-amine
CID 28734481
3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol
CID 51635899
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 28850381
1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone
CID 28955798
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
6-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 95894366
(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633851
(3R)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
CID 51633849
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine?
The IUPAC name of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine (CID 51634488) is (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine.
What is the SMILES notation for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine?
The canonical SMILES for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine is COc1ccc(CCN(C)[C@@H]2CCCN(Cc3cnc(SC)nc3)C2)cc1OC.
What is the InChIKey of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine?
The InChIKey is GMOFKHYKGKAIBL-LJQANCHMSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-25(11-9-17-7-8-20(27-2)21(12-17)28-3)19-6-5-10-26(16-19)15-18-13-23-22(29-4)24-14-18/h7-8,12-14,19H,5-6,9-11,15-16H2,1-4H3/t19-/m1/s1.
What are the key properties of (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine?
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine has a molecular weight of 416.59 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-3-amine is sourced from PubChem (CID 51634488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).