ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate

C17H24N3O5+ — CID 5059096

IUPACethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H23N3O5/c1-2-23-17(22)20-9-7-19(8-10-20)6-5-16(21)18-13-3-4-14-15(11-13)25-12-24-14/h3-4,11H,2,5-10,12H2,1H3,(H,18,21)/p+1
InChIKeyKQWKFGJJCLPZOT-UHFFFAOYSA-O
MW350.40 g/mol
LogP0.10
Rot. Bonds5

About ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate

ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate (PubChem CID 5059096) has the molecular formula C17H24N3O5+ and a molecular weight of 350.40 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
PubChem CID5059096
Molecular FormulaC17H24N3O5+
Molecular Weight350.40 g/mol
Exact Mass350.17
IUPAC Nameethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](CCC(=O)Nc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C17H23N3O5/c1-2-23-17(22)20-9-7-19(8-10-20)6-5-16(21)18-13-3-4-14-15(11-13)25-12-24-14/h3-4,11H,2,5-10,12H2,1H3,(H,18,21)/p+1
InChIKeyKQWKFGJJCLPZOT-UHFFFAOYSA-O
XLogP0.10
TPSA81.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-(4-bromo-3-methylanilino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 4755803
ethyl (3R)-1-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperidin-1-ium-3-carboxylate
CID 6934883
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-ethylpiperazine-1,4-diium-1-yl)propanamide
CID 5081244
N-(1,3-benzodioxol-5-yl)-3-[(2S,6R)-2,6-dimethylmorpholin-4-ium-4-yl]propanamide
CID 6934884
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ium-4-ylpropanamide
CID 5094869
ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
CID 6988340
N-(1,3-benzodioxol-5-yl)-3-(propylcarbamoylamino)propanamide
CID 110370646
ethyl 4-[[2-(1,3-benzodioxol-5-ylamino)acetyl]amino]piperidine-1-carboxylate
CID 109003787
N-(1,3-benzodioxol-5-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2161884
N-(1,3-benzodioxol-5-yl)nonanamide
CID 5213416
ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109238382
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)propanoylamino]benzoate
CID 109042295

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate (CID 5059096) is ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](CCC(=O)Nc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
The InChIKey is KQWKFGJJCLPZOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O5/c1-2-23-17(22)20-9-7-19(8-10-20)6-5-16(21)18-13-3-4-14-15(11-13)25-12-24-14/h3-4,11H,2,5-10,12H2,1H3,(H,18,21)/p+1.
What are the key properties of ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate has a molecular weight of 350.40 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 5059096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).