N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

C21H26N6O2 — CID 46326722

IUPACN-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESCCOc1ccc(CNC(=O)C2CCN(c3ccc4nnc(C)n4n3)CC2)cc1
InChIInChI=1S/C21H26N6O2/c1-3-29-18-6-4-16(5-7-18)14-22-21(28)17-10-12-26(13-11-17)20-9-8-19-24-23-15(2)27(19)25-20/h4-9,17H,3,10-14H2,1-2H3,(H,22,28)
InChIKeyGOVYBHPRSPYVGN-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.36
Rot. Bonds6

About N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide

N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (PubChem CID 46326722) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
PubChem CID46326722
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
SMILESCCOc1ccc(CNC(=O)C2CCN(c3ccc4nnc(C)n4n3)CC2)cc1
InChIInChI=1S/C21H26N6O2/c1-3-29-18-6-4-16(5-7-18)14-22-21(28)17-10-12-26(13-11-17)20-9-8-19-24-23-15(2)27(19)25-20/h4-9,17H,3,10-14H2,1-2H3,(H,22,28)
InChIKeyGOVYBHPRSPYVGN-UHFFFAOYSA-N
XLogP2.36
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 46326719
1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 29133526
N-[(4-methylphenyl)methyl]-1-[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783357
N-(furan-2-ylmethyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29133390
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 55859260
4-[(4-ethoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672579
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 17478394
N-[(4-fluorophenyl)methyl]-1-[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
CID 50783343
1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 50783103
N-(2-methoxyphenyl)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide
CID 29133903
N-[(4-ethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 46774662
N-[(4-ethoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3445741

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide (CID 46326722) is N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is CCOc1ccc(CNC(=O)C2CCN(c3ccc4nnc(C)n4n3)CC2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
The InChIKey is GOVYBHPRSPYVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-3-29-18-6-4-16(5-7-18)14-22-21(28)17-10-12-26(13-11-17)20-9-8-19-24-23-15(2)27(19)25-20/h4-9,17H,3,10-14H2,1-2H3,(H,22,28).
What are the key properties of N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide?
N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 46326722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).