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

C25H34N2O3 — CID 28955798

IUPAC1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone
SMILESCOc1ccc(CCN(C)[C@H]2CCCN(Cc3cccc(C(C)=O)c3)C2)cc1OC
InChIInChI=1S/C25H34N2O3/c1-19(28)22-8-5-7-21(15-22)17-27-13-6-9-23(18-27)26(2)14-12-20-10-11-24(29-3)25(16-20)30-4/h5,7-8,10-11,15-16,23H,6,9,12-14,17-18H2,1-4H3/t23-/m0/s1
InChIKeyMEQOYFMAOGYJMQ-QHCPKHFHSA-N
MW410.56 g/mol
LogP4.05
Rot. Bonds9

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

1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone (PubChem CID 28955798) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone
PubChem CID28955798
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone
SMILESCOc1ccc(CCN(C)[C@H]2CCCN(Cc3cccc(C(C)=O)c3)C2)cc1OC
InChIInChI=1S/C25H34N2O3/c1-19(28)22-8-5-7-21(15-22)17-27-13-6-9-23(18-27)26(2)14-12-20-10-11-24(29-3)25(16-20)30-4/h5,7-8,10-11,15-16,23H,6,9,12-14,17-18H2,1-4H3/t23-/m0/s1
InChIKeyMEQOYFMAOGYJMQ-QHCPKHFHSA-N
XLogP4.05
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenol
CID 51635899
5-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]-2-methoxyphenol
CID 51633838
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
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(1,2-oxazol-3-ylmethyl)piperidin-3-amine
CID 28734481
1-[3-[[3-(dimethylamino)piperidin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 63899709
(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
1-[3-[[(3S)-3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 25453186

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone (CID 28955798) is 1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone is COc1ccc(CCN(C)[C@H]2CCCN(Cc3cccc(C(C)=O)c3)C2)cc1OC.
What is the InChIKey of 1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone?
The InChIKey is MEQOYFMAOGYJMQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-19(28)22-8-5-7-21(15-22)17-27-13-6-9-23(18-27)26(2)14-12-20-10-11-24(29-3)25(16-20)30-4/h5,7-8,10-11,15-16,23H,6,9,12-14,17-18H2,1-4H3/t23-/m0/s1.
What are the key properties of 1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone?
1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone has a molecular weight of 410.56 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 28955798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).