[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate

C19H21N3O6 — CID 18082180

IUPAC[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C19H21N3O6/c1-3-8-22-18(24)7-5-14(21-22)19(25)26-10-17(23)20-12(2)13-4-6-15-16(9-13)28-11-27-15/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,20,23)
InChIKeyKRPWTNNSLZTBRW-UHFFFAOYSA-N
MW387.39 g/mol
LogP1.42
Rot. Bonds7

About [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate (PubChem CID 18082180) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
PubChem CID18082180
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
SMILESCCCn1nc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)OCO3)ccc1=O
InChIInChI=1S/C19H21N3O6/c1-3-8-22-18(24)7-5-14(21-22)19(25)26-10-17(23)20-12(2)13-4-6-15-16(9-13)28-11-27-15/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,20,23)
InChIKeyKRPWTNNSLZTBRW-UHFFFAOYSA-N
XLogP1.42
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate with MolForge

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Related Compounds

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18080349
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 16524537
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18104073
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18201993
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817273
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677

Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The IUPAC name of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate (CID 18082180) is [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate.
What is the SMILES notation for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The canonical SMILES for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate is CCCn1nc(C(=O)OCC(=O)NC(C)c2ccc3c(c2)OCO3)ccc1=O.
What is the InChIKey of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
The InChIKey is KRPWTNNSLZTBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-3-8-22-18(24)7-5-14(21-22)19(25)26-10-17(23)20-12(2)13-4-6-15-16(9-13)28-11-27-15/h4-7,9,12H,3,8,10-11H2,1-2H3,(H,20,23).
What are the key properties of [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate?
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate has a molecular weight of 387.39 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate is sourced from PubChem (CID 18082180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).