ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate

C20H22N4O5 — CID 109238382

IUPACethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cncc(C(=O)Nc3ccc4c(c3)OCO4)c2)CC1
InChIInChI=1S/C20H22N4O5/c1-2-27-20(26)24-7-5-23(6-8-24)16-9-14(11-21-12-16)19(25)22-15-3-4-17-18(10-15)29-13-28-17/h3-4,9-12H,2,5-8,13H2,1H3,(H,22,25)
InChIKeyXZVSBVDQMYCSFW-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.34
Rot. Bonds4

About ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate

ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 109238382) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
PubChem CID109238382
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Nameethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cncc(C(=O)Nc3ccc4c(c3)OCO4)c2)CC1
InChIInChI=1S/C20H22N4O5/c1-2-27-20(26)24-7-5-23(6-8-24)16-9-14(11-21-12-16)19(25)22-15-3-4-17-18(10-15)29-13-28-17/h3-4,9-12H,2,5-8,13H2,1H3,(H,22,25)
InChIKeyXZVSBVDQMYCSFW-UHFFFAOYSA-N
XLogP2.34
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[5-(4-acetylpiperazin-1-yl)pyridine-3-carbonyl]amino]benzoate
CID 109231269
ethyl 4-[5-[(2,4,6-trimethylphenyl)carbamoyl]-3-pyridinyl]piperazine-1-carboxylate
CID 109238366
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104512
ethyl 4-[5-(butan-2-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109225171
ethyl 4-[[1-[4-(1,3-benzodioxole-5-carbonylamino)phenyl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 25465200
ethyl 4-[5-(benzylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate
CID 109231667
ethyl 4-[6-(1,3-benzodioxole-5-carbonylamino)pyridazin-3-yl]piperazine-1-carboxylate
CID 113043599
N-(1,3-benzodioxol-5-yl)-5-(butan-2-ylamino)pyridine-3-carboxamide
CID 109225469
N-(3,4-dichlorophenyl)-5-(4-ethylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230698
ethyl 4-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]piperazin-4-ium-1-carboxylate
CID 5059096
ethyl 4-[4-[(4-chlorobenzoyl)amino]phenyl]piperazine-1-carboxylate
CID 112984401
5-N-(1,3-benzodioxol-5-yl)-3-N-(3-chlorophenyl)pyridine-3,5-dicarboxamide
CID 109108795

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate (CID 109238382) is ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cncc(C(=O)Nc3ccc4c(c3)OCO4)c2)CC1.
What is the InChIKey of ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is XZVSBVDQMYCSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-2-27-20(26)24-7-5-23(6-8-24)16-9-14(11-21-12-16)19(25)22-15-3-4-17-18(10-15)29-13-28-17/h3-4,9-12H,2,5-8,13H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate?
ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(1,3-benzodioxol-5-ylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 109238382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).