[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate

C18H19N3O6 — CID 18080349

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C18H19N3O6/c1-2-3-8-21-17(23)7-5-13(20-21)18(24)25-10-16(22)19-12-4-6-14-15(9-12)27-11-26-14/h4-7,9H,2-3,8,10-11H2,1H3,(H,19,22)
InChIKeyIOEVZDNEGPYMMT-UHFFFAOYSA-N
MW373.37 g/mol
LogP1.57
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate (PubChem CID 18080349) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
PubChem CID18080349
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C18H19N3O6/c1-2-3-8-21-17(23)7-5-13(20-21)18(24)25-10-16(22)19-12-4-6-14-15(9-12)27-11-26-14/h4-7,9H,2-3,8,10-11H2,1H3,(H,19,22)
InChIKeyIOEVZDNEGPYMMT-UHFFFAOYSA-N
XLogP1.57
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682315
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 32799796
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080824
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18082180
(2-anilino-2-oxoethyl) 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080248
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18084954
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-pentoxybenzoate
CID 2605671
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 7705888
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42972197

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate (CID 18080349) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate is CCCCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)ccc1=O.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?
The InChIKey is IOEVZDNEGPYMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-2-3-8-21-17(23)7-5-13(20-21)18(24)25-10-16(22)19-12-4-6-14-15(9-12)27-11-26-14/h4-7,9H,2-3,8,10-11H2,1H3,(H,19,22).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18080349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).