4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid

C18H23N3O6 — CID 174163699

IUPAC4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid
SMILESCC(=O)c1cc2c(cc1NC(=O)CN(C)C1CCN(C(=O)O)CC1)OCO2
InChIInChI=1S/C18H23N3O6/c1-11(22)13-7-15-16(27-10-26-15)8-14(13)19-17(23)9-20(2)12-3-5-21(6-4-12)18(24)25/h7-8,12H,3-6,9-10H2,1-2H3,(H,19,23)(H,24,25)
InChIKeyRGNOERCBVIMDGI-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.63
Rot. Bonds5

About 4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid

4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid (PubChem CID 174163699) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid
PubChem CID174163699
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Name4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid
SMILESCC(=O)c1cc2c(cc1NC(=O)CN(C)C1CCN(C(=O)O)CC1)OCO2
InChIInChI=1S/C18H23N3O6/c1-11(22)13-7-15-16(27-10-26-15)8-14(13)19-17(23)9-20(2)12-3-5-21(6-4-12)18(24)25/h7-8,12H,3-6,9-10H2,1-2H3,(H,19,23)(H,24,25)
InChIKeyRGNOERCBVIMDGI-UHFFFAOYSA-N
XLogP1.63
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid
CID 174163696
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(1-acetylpyrrolidin-3-yl)acetamide
CID 146379924
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 166005040
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 146379928
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methylpiperidin-1-yl)acetamide
CID 655232
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 1439070
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191759
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide
CID 146379821
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(oxane-2-carbonyl)piperidin-4-yl]acetamide
CID 146379932
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]acetamide
CID 166005021
2-[4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30739132
propyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate
CID 146379967

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid (CID 174163699) is 4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid is CC(=O)c1cc2c(cc1NC(=O)CN(C)C1CCN(C(=O)O)CC1)OCO2.
What is the InChIKey of 4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid?
The InChIKey is RGNOERCBVIMDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-11(22)13-7-15-16(27-10-26-15)8-14(13)19-17(23)9-20(2)12-3-5-21(6-4-12)18(24)25/h7-8,12H,3-6,9-10H2,1-2H3,(H,19,23)(H,24,25).
What are the key properties of 4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid?
4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-methylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 174163699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).