ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate

C21H27N5O3 — CID 109123786

IUPACethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(Nc3cccc(C)c3C)nn2)CC1
InChIInChI=1S/C21H27N5O3/c1-4-29-21(28)26-12-10-16(11-13-26)22-20(27)18-8-9-19(25-24-18)23-17-7-5-6-14(2)15(17)3/h5-9,16H,4,10-13H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyIXKJTZKKCNJUOA-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.19
Rot. Bonds5

About ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 109123786) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID109123786
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Nameethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(Nc3cccc(C)c3C)nn2)CC1
InChIInChI=1S/C21H27N5O3/c1-4-29-21(28)26-12-10-16(11-13-26)22-20(27)18-8-9-19(25-24-18)23-17-7-5-6-14(2)15(17)3/h5-9,16H,4,10-13H2,1-3H3,(H,22,27)(H,23,25)
InChIKeyIXKJTZKKCNJUOA-UHFFFAOYSA-N
XLogP3.19
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[6-(2-methoxyanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate
CID 109123792
ethyl 2-[[6-(cyclopropylcarbamoyl)pyridazin-3-yl]amino]benzoate
CID 109110175
ethyl 4-[(6-phenylpyridazine-3-carbonyl)amino]piperidine-1-carboxylate
CID 113200571
ethyl 4-[6-(2-methylanilino)pyridazine-3-carbonyl]piperazine-1-carboxylate
CID 109123868
ethyl 4-[[6-(propylcarbamoyl)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109093479
ethyl 4-[6-(2,3-dimethylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109160323
ethyl 4-[[6-(benzylcarbamoyl)pyridazin-3-yl]amino]piperidine-1-carboxylate
CID 109117873
ethyl 4-[[6-[3-(dimethylamino)propylcarbamoyl]pyridazin-3-yl]amino]piperidine-1-carboxylate
CID 109115992
ethyl 4-[[5-(2-cyanoanilino)pyridine-2-carbonyl]amino]piperidine-1-carboxylate
CID 109194079
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[(4-methylpyrazolo[1,5-a]pyridine-3-carbonyl)amino]piperidine-1-carboxylate
CID 138386106
ethyl 4-[6-(2-fluoroanilino)pyridazine-3-carbonyl]piperazine-1-carboxylate
CID 109123887

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate (CID 109123786) is ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc(Nc3cccc(C)c3C)nn2)CC1.
What is the InChIKey of ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is IXKJTZKKCNJUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-4-29-21(28)26-12-10-16(11-13-26)22-20(27)18-8-9-19(25-24-18)23-17-7-5-6-14(2)15(17)3/h5-9,16H,4,10-13H2,1-3H3,(H,22,27)(H,23,25).
What are the key properties of ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(2,3-dimethylanilino)pyridazine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 109123786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).