3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide

C25H33N3O4 — CID 176580848

IUPAC3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide
SMILESCCOc1cc(OC)ccc1CNCC(=O)N1CCC[C@H](c2cccc(C(=O)NC)c2)C1
InChIInChI=1S/C25H33N3O4/c1-4-32-23-14-22(31-3)11-10-20(23)15-27-16-24(29)28-12-6-9-21(17-28)18-7-5-8-19(13-18)25(30)26-2/h5,7-8,10-11,13-14,21,27H,4,6,9,12,15-17H2,1-3H3,(H,26,30)/t21-/m0/s1
InChIKeyZGTOMQUFNCZBEN-NRFANRHFSA-N
MW439.56 g/mol
LogP2.95
Rot. Bonds9

About 3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide

3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide (PubChem CID 176580848) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide
PubChem CID176580848
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide
SMILESCCOc1cc(OC)ccc1CNCC(=O)N1CCC[C@H](c2cccc(C(=O)NC)c2)C1
InChIInChI=1S/C25H33N3O4/c1-4-32-23-14-22(31-3)11-10-20(23)15-27-16-24(29)28-12-6-9-21(17-28)18-7-5-8-19(13-18)25(30)26-2/h5,7-8,10-11,13-14,21,27H,4,6,9,12,15-17H2,1-3H3,(H,26,30)/t21-/m0/s1
InChIKeyZGTOMQUFNCZBEN-NRFANRHFSA-N
XLogP2.95
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176575941
N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176577745
1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone
CID 176581334
1-[3-(3,4-dimethylphenyl)piperidin-1-yl]-2-[(2-ethoxy-4-methoxyphenyl)methylamino]ethanone;ethane
CID 176581333
N-(1-cyclohexylidene-3-methyl-2-oxobutyl)-3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]azetidin-3-yl]benzamide
CID 176581283
methyl 1-[[4-[3-[1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]benzoyl]piperazin-1-yl]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylate;sulfane
CID 176577194
N-(1-cyclohexyl-2-oxobutyl)-3-[1-[2-[(4-ethoxy-6-methoxy-3-pyridinyl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176578377
3-[3-[(2,4-dimethoxyphenyl)methylcarbamoyl]phenyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 50789015
(3S)-3-[3-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-N-methylpiperidine-1-carboxamide
CID 92890941
N-(4-ethoxyphenyl)-3-[3-[(4-methoxyphenyl)carbamoyl]phenyl]piperidine-1-carboxamide
CID 46334031
3-[3-[(2-ethoxyphenyl)methylcarbamoyl]phenyl]-N-ethylpiperidine-1-carboxamide
CID 50788910
N-[(1R)-1-cyclohexyl-2-oxobutyl]-3-[(3S)-1-[2-[(4-ethoxy-2-methoxypyrimidin-5-yl)methylamino]acetyl]piperidin-3-yl]benzamide
CID 176576534

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide?
The IUPAC name of 3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide (CID 176580848) is 3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide?
The canonical SMILES for 3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide is CCOc1cc(OC)ccc1CNCC(=O)N1CCC[C@H](c2cccc(C(=O)NC)c2)C1.
What is the InChIKey of 3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide?
The InChIKey is ZGTOMQUFNCZBEN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-4-32-23-14-22(31-3)11-10-20(23)15-27-16-24(29)28-12-6-9-21(17-28)18-7-5-8-19(13-18)25(30)26-2/h5,7-8,10-11,13-14,21,27H,4,6,9,12,15-17H2,1-3H3,(H,26,30)/t21-/m0/s1.
What are the key properties of 3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide?
3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide has a molecular weight of 439.56 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-[(2-ethoxy-4-methoxyphenyl)methylamino]acetyl]piperidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 176580848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).