ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate

C26H28N4O3 — CID 121070672

IUPACethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN(c3ccc(-c4ccccc4C)nn3)C2)cc1
InChIInChI=1S/C26H28N4O3/c1-3-33-26(32)19-10-12-21(13-11-19)27-25(31)20-8-6-16-30(17-20)24-15-14-23(28-29-24)22-9-5-4-7-18(22)2/h4-5,7,9-15,20H,3,6,8,16-17H2,1-2H3,(H,27,31)
InChIKeyQAIHSWYXJBZSEU-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.48
Rot. Bonds6

About ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate

ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate (PubChem CID 121070672) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
PubChem CID121070672
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Nameethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCCN(c3ccc(-c4ccccc4C)nn3)C2)cc1
InChIInChI=1S/C26H28N4O3/c1-3-33-26(32)19-10-12-21(13-11-19)27-25(31)20-8-6-16-30(17-20)24-15-14-23(28-29-24)22-9-5-4-7-18(22)2/h4-5,7,9-15,20H,3,6,8,16-17H2,1-2H3,(H,27,31)
InChIKeyQAIHSWYXJBZSEU-UHFFFAOYSA-N
XLogP4.48
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-ethoxyphenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025005
N-(3,5-dichlorophenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070715
N-[4-(acetylsulfamoyl)phenyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070751
N-(2-methoxyphenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070660
1-[6-(2-methylphenyl)pyridazin-3-yl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 121070694
1-[6-(2-methylphenyl)pyridazin-3-yl]-N-(3-methyl-2-pyridinyl)piperidine-3-carboxamide
CID 121070631
N-(2-fluorophenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070656
(3S)-N-(3-methylbutyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055658
N-[(2-methylphenyl)methyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 53025019
N-(2,4-difluorophenyl)-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 121070657
(3S)-N-[(4-chlorophenyl)methyl]-1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 30356026
1-[6-(4-methylphenyl)pyridazin-3-yl]-N-phenylpiperidine-3-carboxamide
CID 53025060

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate (CID 121070672) is ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCCN(c3ccc(-c4ccccc4C)nn3)C2)cc1.
What is the InChIKey of ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?
The InChIKey is QAIHSWYXJBZSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-3-33-26(32)19-10-12-21(13-11-19)27-25(31)20-8-6-16-30(17-20)24-15-14-23(28-29-24)22-9-5-4-7-18(22)2/h4-5,7,9-15,20H,3,6,8,16-17H2,1-2H3,(H,27,31).
What are the key properties of ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate?
ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate has a molecular weight of 444.54 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[6-(2-methylphenyl)pyridazin-3-yl]piperidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 121070672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).