[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

C18H21N3O4 — CID 2645322

IUPAC[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESCCCCNC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C18H21N3O4/c1-2-3-11-19-16(22)13-25-18(24)15-9-10-17(23)21(20-15)12-14-7-5-4-6-8-14/h4-10H,2-3,11-13H2,1H3,(H,19,22)
InChIKeyCRFCICKEVGQCEO-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.36
Rot. Bonds8

About [2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 2645322) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
PubChem CID2645322
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESCCCCNC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1
InChIInChI=1S/C18H21N3O4/c1-2-3-11-19-16(22)13-25-18(24)15-9-10-17(23)21(20-15)12-14-7-5-4-6-8-14/h4-10H,2-3,11-13H2,1H3,(H,19,22)
InChIKeyCRFCICKEVGQCEO-UHFFFAOYSA-N
XLogP1.36
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313682
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18197054
[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 8891681
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 24686250
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29244219
(2-anilino-2-oxoethyl) 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080248
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42971479
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 41102378
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 24686254
[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 39605922
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313714
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 3911504

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (CID 2645322) is [2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is CCCCNC(=O)COC(=O)c1ccc(=O)n(Cc2ccccc2)n1.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The InChIKey is CRFCICKEVGQCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-2-3-11-19-16(22)13-25-18(24)15-9-10-17(23)21(20-15)12-14-7-5-4-6-8-14/h4-10H,2-3,11-13H2,1H3,(H,19,22).
What are the key properties of [2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 2645322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).