1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone

C23H32N2O2S — CID 29029788

IUPAC1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone
SMILESCOc1ccccc1CCN1CCC[C@H](CN(C)Cc2csc(C(C)=O)c2)C1
InChIInChI=1S/C23H32N2O2S/c1-18(26)23-13-20(17-28-23)15-24(2)14-19-7-6-11-25(16-19)12-10-21-8-4-5-9-22(21)27-3/h4-5,8-9,13,17,19H,6-7,10-12,14-16H2,1-3H3/t19-/m1/s1
InChIKeyFXXKJGNKAPFMBU-LJQANCHMSA-N
MW400.59 g/mol
LogP4.35
Rot. Bonds9

About 1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone

1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone (PubChem CID 29029788) has the molecular formula C23H32N2O2S and a molecular weight of 400.59 g/mol. Its IUPAC name is 1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone
PubChem CID29029788
Molecular FormulaC23H32N2O2S
Molecular Weight400.59 g/mol
Exact Mass400.22
IUPAC Name1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone
SMILESCOc1ccccc1CCN1CCC[C@H](CN(C)Cc2csc(C(C)=O)c2)C1
InChIInChI=1S/C23H32N2O2S/c1-18(26)23-13-20(17-28-23)15-24(2)14-19-7-6-11-25(16-19)12-10-21-8-4-5-9-22(21)27-3/h4-5,8-9,13,17,19H,6-7,10-12,14-16H2,1-3H3/t19-/m1/s1
InChIKeyFXXKJGNKAPFMBU-LJQANCHMSA-N
XLogP4.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[[(3R)-1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone
CID 29258603
N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylsulfamoyl]-N-methylethanamine
CID 97282112
6-[[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]-1H-pyrimidine-2,4-dione
CID 97277717
4-[4-[[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenyl]but-3-yn-1-ol
CID 45230293
1-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-1-methyl-3-phenylurea
CID 26391346
N'-[[(3S)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 42287360
N'-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,N,N'-trimethylbutanediamide
CID 23723725
2-acetamido-N-[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methylacetamide
CID 25364961
N-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N-methyl-1,2,5-thiadiazole-3-carboxamide
CID 45198903
2-methoxy-6-[[methyl-[[1-[2-(2-methylphenyl)ethyl]piperidin-3-yl]methyl]amino]methyl]phenol
CID 45244943
1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]methanamine
CID 31018719
N-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl]-N,1,2,5-tetramethylpyrrole-3-carboxamide
CID 72845348

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone (CID 29029788) is 1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone is COc1ccccc1CCN1CCC[C@H](CN(C)Cc2csc(C(C)=O)c2)C1.
What is the InChIKey of 1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone?
The InChIKey is FXXKJGNKAPFMBU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H32N2O2S/c1-18(26)23-13-20(17-28-23)15-24(2)14-19-7-6-11-25(16-19)12-10-21-8-4-5-9-22(21)27-3/h4-5,8-9,13,17,19H,6-7,10-12,14-16H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone?
1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone has a molecular weight of 400.59 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 29029788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).