ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate

C19H24N4O2 — CID 108776111

IUPACethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2ccc(CN3CCCCC3)cc2)nn1
InChIInChI=1S/C19H24N4O2/c1-2-25-19(24)17-10-11-18(22-21-17)20-16-8-6-15(7-9-16)14-23-12-4-3-5-13-23/h6-11H,2-5,12-14H2,1H3,(H,20,22)
InChIKeyXKAAGZLMVIJCTJ-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.38
Rot. Bonds6

About ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate

ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate (PubChem CID 108776111) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate
PubChem CID108776111
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Nameethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(Nc2ccc(CN3CCCCC3)cc2)nn1
InChIInChI=1S/C19H24N4O2/c1-2-25-19(24)17-10-11-18(22-21-17)20-16-8-6-15(7-9-16)14-23-12-4-3-5-13-23/h6-11H,2-5,12-14H2,1H3,(H,20,22)
InChIKeyXKAAGZLMVIJCTJ-UHFFFAOYSA-N
XLogP3.38
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[[6-(4-ethylanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109127983
ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate
CID 5305807
ethyl 4-[[6-[(3,5-dimethylphenyl)carbamoyl]pyridazin-3-yl]amino]benzoate
CID 109127759
6-chloro-2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidin-4-amine
CID 108776133
ethyl 4-[[6-(4-methoxyanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129362
methyl 2-[4-(pyrrolidin-1-ylmethyl)anilino]butanoate
CID 115352542
ethyl 2-chloro-4-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]benzoate
CID 170503222
methyl 6-[4-(2-morpholin-4-yl-2-oxoethyl)anilino]pyridazine-3-carboxylate
CID 56796791
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
6-(4-ethylanilino)-N-phenylpyridazine-3-carboxamide
CID 109126657
ethyl 2-methyl-4-[4-[(4-methylpiperidin-1-yl)methyl]anilino]pyrimidine-5-carboxylate
CID 108775541
ethyl 2-[[6-(4-methoxyanilino)pyridazine-3-carbonyl]amino]benzoate
CID 109129372

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate (CID 108776111) is ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate is CCOC(=O)c1ccc(Nc2ccc(CN3CCCCC3)cc2)nn1.
What is the InChIKey of ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate?
The InChIKey is XKAAGZLMVIJCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-2-25-19(24)17-10-11-18(22-21-17)20-16-8-6-15(7-9-16)14-23-12-4-3-5-13-23/h6-11H,2-5,12-14H2,1H3,(H,20,22).
What are the key properties of ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate?
ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate has a molecular weight of 340.43 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(piperidin-1-ylmethyl)anilino]pyridazine-3-carboxylate is sourced from PubChem (CID 108776111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).