3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid

C21H30N2O5 — CID 119227757

IUPAC3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1)C(=O)O
InChIInChI=1S/C21H30N2O5/c1-14(21(26)27)12-22(4)20(25)17-8-10-18(11-9-17)28-13-19(24)23-15(2)6-5-7-16(23)3/h8-11,14-16H,5-7,12-13H2,1-4H3,(H,26,27)
InChIKeyDXQBWEXDWMSECG-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.65
Rot. Bonds7

About 3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid

3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119227757) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid
PubChem CID119227757
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1)C(=O)O
InChIInChI=1S/C21H30N2O5/c1-14(21(26)27)12-22(4)20(25)17-8-10-18(11-9-17)28-13-19(24)23-15(2)6-5-7-16(23)3/h8-11,14-16H,5-7,12-13H2,1-4H3,(H,26,27)
InChIKeyDXQBWEXDWMSECG-UHFFFAOYSA-N
XLogP2.65
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-methylbenzamide
CID 55370291
4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-methyl-N-piperidin-4-ylbenzamide
CID 119441548
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
1-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]phenyl]propan-1-one
CID 78760343
N-[2-(dimethylamino)-2-oxoethyl]-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 55378182
N-[(2S)-1-aminopropan-2-yl]-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzamide
CID 120506249
1-[4-[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55921603
N-(4-bromo-2-methylphenyl)-4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-N-methylbenzamide
CID 60575237
1-(2,6-dimethylpiperidin-1-yl)-2-[4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]ethanone
CID 55339075
1-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea
CID 42910897
1-[[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoyl]amino]-3-propan-2-ylthiourea
CID 26839455
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
CID 16769713

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid (CID 119227757) is 3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)c1ccc(OCC(=O)N2C(C)CCCC2C)cc1)C(=O)O.
What is the InChIKey of 3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is DXQBWEXDWMSECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14(21(26)27)12-22(4)20(25)17-8-10-18(11-9-17)28-13-19(24)23-15(2)6-5-7-16(23)3/h8-11,14-16H,5-7,12-13H2,1-4H3,(H,26,27).
What are the key properties of 3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid?
3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 390.48 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119227757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).