ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate

C22H33N3O4 — CID 55525439

IUPACethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)N(C)CC(=O)Nc2c(C)cccc2C)C1
InChIInChI=1S/C22H33N3O4/c1-6-29-22(28)18-11-8-12-25(13-18)21(27)17(4)24(5)14-19(26)23-20-15(2)9-7-10-16(20)3/h7,9-10,17-18H,6,8,11-14H2,1-5H3,(H,23,26)
InChIKeyZXKBQOSDIWSJQD-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.36
Rot. Bonds7

About ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate

ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate (PubChem CID 55525439) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate
PubChem CID55525439
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nameethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)C(C)N(C)CC(=O)Nc2c(C)cccc2C)C1
InChIInChI=1S/C22H33N3O4/c1-6-29-22(28)18-11-8-12-25(13-18)21(27)17(4)24(5)14-19(26)23-20-15(2)9-7-10-16(20)3/h7,9-10,17-18H,6,8,11-14H2,1-5H3,(H,23,26)
InChIKeyZXKBQOSDIWSJQD-UHFFFAOYSA-N
XLogP2.36
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

N-(2,6-dimethylphenyl)-2-[[1-(3,5-dimethylpiperidin-1-yl)-1-oxopropan-2-yl]-methylamino]acetamide
CID 51167321
N-(2,6-dimethylphenyl)-2-[[(2S)-1-[(2S)-2-ethylpiperidin-1-yl]-1-oxopropan-2-yl]-methylamino]acetamide
CID 41022365
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl 1-[2-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoyl]piperidine-3-carboxylate
CID 55541761
ethyl 1-[(2S)-2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8785410
ethyl 1-[(2R)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8813448
(3S)-1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]acetyl]piperidine-3-carboxamide
CID 8793721
ethyl (3S)-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 94172269
ethyl 1-[(2R)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoyl]piperidine-4-carboxylate
CID 8912920
(2S)-N-cyclopropyl-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanamide
CID 8557442
ethyl 1-(2-phenylbutanoyl)piperidine-3-carboxylate
CID 3273147
ethyl 1-(2-amino-2-phenylacetyl)piperidine-3-carboxylate
CID 76892741

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate (CID 55525439) is ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)C(C)N(C)CC(=O)Nc2c(C)cccc2C)C1.
What is the InChIKey of ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate?
The InChIKey is ZXKBQOSDIWSJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-6-29-22(28)18-11-8-12-25(13-18)21(27)17(4)24(5)14-19(26)23-20-15(2)9-7-10-16(20)3/h7,9-10,17-18H,6,8,11-14H2,1-5H3,(H,23,26).
What are the key properties of ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate?
ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]propanoyl]piperidine-3-carboxylate is sourced from PubChem (CID 55525439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).