ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate

C20H26N2O6 — CID 146379906

IUPACethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCCO3)C1
InChIInChI=1S/C20H26N2O6/c1-3-26-20(25)14-5-4-6-22(11-14)12-19(24)21-16-10-18-17(27-7-8-28-18)9-15(16)13(2)23/h9-10,14H,3-8,11-12H2,1-2H3,(H,21,24)
InChIKeyYUBOMYIDNXXHIA-UHFFFAOYSA-N
MW390.44 g/mol
LogP1.87
Rot. Bonds6

About ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate

ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 146379906) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
PubChem CID146379906
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Nameethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCCO3)C1
InChIInChI=1S/C20H26N2O6/c1-3-26-20(25)14-5-4-6-22(11-14)12-19(24)21-16-10-18-17(27-7-8-28-18)9-15(16)13(2)23/h9-10,14H,3-8,11-12H2,1-2H3,(H,21,24)
InChIKeyYUBOMYIDNXXHIA-UHFFFAOYSA-N
XLogP1.87
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate with MolForge

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Related Compounds

1-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-N,N-dimethylpiperidine-3-carboxamide
CID 146379903
ethyl 1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 24565121
ethyl (3S)-1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 92807736
ethyl (3S)-1-[2-(4-acetylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533005
ethyl 1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 16554656
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163
ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533058
ethyl 1-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 51288846
ethyl (3S)-1-[2-oxo-2-(2-phenylanilino)ethyl]piperidine-3-carboxylate
CID 8533241
ethyl (3S)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidine-3-carboxylate
CID 8532875
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 166005001

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate (CID 146379906) is ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCCO3)C1.
What is the InChIKey of ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is YUBOMYIDNXXHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-3-26-20(25)14-5-4-6-22(11-14)12-19(24)21-16-10-18-17(27-7-8-28-18)9-15(16)13(2)23/h9-10,14H,3-8,11-12H2,1-2H3,(H,21,24).
What are the key properties of ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate?
ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 146379906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).