3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine

C28H41N3O2 — CID 58438368

IUPAC3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine
SMILESCCCCc1nnc(OCC[C@@H]2CCCCN2C)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C28H41N3O2/c1-3-4-13-27-26(22-14-16-25(17-15-22)33-24-11-6-5-7-12-24)21-28(30-29-27)32-20-18-23-10-8-9-19-31(23)2/h14-17,21,23-24H,3-13,18-20H2,1-2H3/t23-/m0/s1
InChIKeyNACCFLYZUVJQPA-QHCPKHFHSA-N
MW451.66 g/mol
LogP6.45
Rot. Bonds10

About 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine (PubChem CID 58438368) has the molecular formula C28H41N3O2 and a molecular weight of 451.66 g/mol. Its IUPAC name is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine.

Molecular Properties

Compound Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine
PubChem CID58438368
Molecular FormulaC28H41N3O2
Molecular Weight451.66 g/mol
Exact Mass451.32
IUPAC Name3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine
SMILESCCCCc1nnc(OCC[C@@H]2CCCCN2C)cc1-c1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C28H41N3O2/c1-3-4-13-27-26(22-14-16-25(17-15-22)33-24-11-6-5-7-12-24)21-28(30-29-27)32-20-18-23-10-8-9-19-31(23)2/h14-17,21,23-24H,3-13,18-20H2,1-2H3/t23-/m0/s1
InChIKeyNACCFLYZUVJQPA-QHCPKHFHSA-N
XLogP6.45
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.66
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3R)-1-methylpyrrolidin-3-yl]oxypyridazine;dihydrochloride
CID 67373246
4-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]-1-methylpiperidin-3-ol;dihydrochloride
CID 67374764
(3S,6R)-3-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-ol;dihydrochloride
CID 67387313
ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride
CID 67373658
2-[2-(4-cyclohexyloxyphenoxy)ethyl]-1-methylpyrrolidine
CID 54248259
(3S,4R)-3-[[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxymethyl]piperidin-4-ol
CID 86657806
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[[(3R,4S)-3-methoxypiperidin-4-yl]methoxy]pyridazine
CID 67375121
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(3-methoxypiperidin-4-yl)methoxy]pyridazine
CID 67375119
bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride
CID 173066713
6-butyl-5-(4-cyclohexyloxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyridazine-3-carboxamide
CID 58438360
3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride
CID 67379020
6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-methoxy-1-methylpiperidin-4-yl)methyl]pyridazine-3-carboxamide;dihydrochloride
CID 67374483

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine?
The IUPAC name of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine (CID 58438368) is 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine.
What is the SMILES notation for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine?
The canonical SMILES for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine is CCCCc1nnc(OCC[C@@H]2CCCCN2C)cc1-c1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine?
The InChIKey is NACCFLYZUVJQPA-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H41N3O2/c1-3-4-13-27-26(22-14-16-25(17-15-22)33-24-11-6-5-7-12-24)21-28(30-29-27)32-20-18-23-10-8-9-19-31(23)2/h14-17,21,23-24H,3-13,18-20H2,1-2H3/t23-/m0/s1.
What are the key properties of 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine?
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine has a molecular weight of 451.66 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine is sourced from PubChem (CID 58438368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).