ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate

C18H23N3O6 — CID 2014123

IUPACethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)CC1
InChIInChI=1S/C18H23N3O6/c1-3-25-18(24)21-6-4-20(5-7-21)10-17(23)19-14-9-16-15(26-11-27-16)8-13(14)12(2)22/h8-9H,3-7,10-11H2,1-2H3,(H,19,23)
InChIKeyITMPQWVYQLGRKH-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.33
Rot. Bonds5

About ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 2014123) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID2014123
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Nameethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)CC1
InChIInChI=1S/C18H23N3O6/c1-3-25-18(24)21-6-4-20(5-7-21)10-17(23)19-14-9-16-15(26-11-27-16)8-13(14)12(2)22/h8-9H,3-7,10-11H2,1-2H3,(H,19,23)
InChIKeyITMPQWVYQLGRKH-UHFFFAOYSA-N
XLogP1.33
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid benzyl ester
CID 11212836
Ethyl 5-Ethyl-8-oxo-5,8-dihydro-1,3-dioxolo[4,5-g]quinoline-7-carboxylate (Oxolinic Acid Ethyl Ester)
CID 3504015
3-Benzo[1,3]dioxol-5-yl-2-(3-phenyl-acryloyl)-1,2,3,4-tetrahydro-pyrrolo[3,4-b]quinolin-9-one
CID 11212743
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 7535621
6-{[(6-Acetyl-1,3-benzodioxol-5-yl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid
CID 601673
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-6,7-dimethoxy-3-(4-methylphenyl)quinazoline-2,4(1H,3H)-dione
CID 3235657
6-Phenyl-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 372269
6-(3-Methoxy-phenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 373169
6-(3-Amino-phenyl)-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 375857
6-[3-(methylamino)phenyl]-5H-[1,3]dioxolo[4,5-g]quinolin-8-one
CID 375858
1,5-g]Quinolin-8-one, 6-(3-ethoxyphenyl)-5,8-dihydro-
CID 377395
(S)-6-(3-Methoxyphenyl)-6,7-dihydro-[1,3]dioxolo[4,5-g]quinolin-8(5H)-one
CID 395557

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate (CID 2014123) is ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)CC1.
What is the InChIKey of ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is ITMPQWVYQLGRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-3-25-18(24)21-6-4-20(5-7-21)10-17(23)19-14-9-16-15(26-11-27-16)8-13(14)12(2)22/h8-9H,3-7,10-11H2,1-2H3,(H,19,23).
What are the key properties of ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 2014123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).