3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride

C27H35Cl2N3O2 — CID 67379020

IUPAC3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride
SMILESCCCCc1nnc(OC2CCN(C)CC2)cc1-c1ccc(OCc2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C27H33N3O2.2ClH/c1-3-4-10-26-25(19-27(29-28-26)32-24-15-17-30(2)18-16-24)22-11-13-23(14-12-22)31-20-21-8-6-5-7-9-21;;/h5-9,11-14,19,24H,3-4,10,15-18,20H2,1-2H3;2*1H
InChIKeySQMCVIBQRTVLSK-UHFFFAOYSA-N
MW504.50 g/mol
LogP6.38
Rot. Bonds9

About 3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride

3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride (PubChem CID 67379020) has the molecular formula C27H35Cl2N3O2 and a molecular weight of 504.50 g/mol. Its IUPAC name is 3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride.

Molecular Properties

Compound Name3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride
PubChem CID67379020
Molecular FormulaC27H35Cl2N3O2
Molecular Weight504.50 g/mol
Exact Mass503.21
IUPAC Name3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride
SMILESCCCCc1nnc(OC2CCN(C)CC2)cc1-c1ccc(OCc2ccccc2)cc1.Cl.Cl
InChIInChI=1S/C27H33N3O2.2ClH/c1-3-4-10-26-25(19-27(29-28-26)32-24-15-17-30(2)18-16-24)22-11-13-23(14-12-22)31-20-21-8-6-5-7-9-21;;/h5-9,11-14,19,24H,3-4,10,15-18,20H2,1-2H3;2*1H
InChIKeySQMCVIBQRTVLSK-UHFFFAOYSA-N
XLogP6.38
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.50
LogP ≤ 56.38
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
ethyl 3-[4-[6-butyl-5-(4-cyclohexyloxyphenyl)pyridazin-3-yl]oxypiperidin-1-yl]propanoate;dihydrochloride
CID 67373658
(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
3-butyl-4-(4-cyclohexyloxyphenyl)-6-[2-[(2S)-1-methylpiperidin-2-yl]ethoxy]pyridazine
CID 58438368
6-butyl-5-(4-cyclohexyloxyphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)pyridazine-3-carboxamide
CID 58438360
(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
6-butyl-5-(4-cyclohexyloxyphenyl)-N-[(4-methoxy-1-methylpiperidin-4-yl)methyl]pyridazine-3-carboxamide;dihydrochloride
CID 67374483
bis(3-butyl-4-(4-cyclohexyloxyphenyl)-6-[(4,4-difluoropiperidin-3-yl)methoxy]pyridazine);dihydrochloride
CID 173066713
(3R,4R)-1-methyl-3-phenyl-4-(4-phenylmethoxyphenoxy)piperidine;hydrochloride
CID 70531581

Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride?
The IUPAC name of 3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride (CID 67379020) is 3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride.
What is the SMILES notation for 3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride?
The canonical SMILES for 3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride is CCCCc1nnc(OC2CCN(C)CC2)cc1-c1ccc(OCc2ccccc2)cc1.Cl.Cl.
What is the InChIKey of 3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride?
The InChIKey is SQMCVIBQRTVLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2.2ClH/c1-3-4-10-26-25(19-27(29-28-26)32-24-15-17-30(2)18-16-24)22-11-13-23(14-12-22)31-20-21-8-6-5-7-9-21;;/h5-9,11-14,19,24H,3-4,10,15-18,20H2,1-2H3;2*1H.
What are the key properties of 3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride?
3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride has a molecular weight of 504.50 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-(1-methylpiperidin-4-yl)oxy-4-(4-phenylmethoxyphenyl)pyridazine;dihydrochloride is sourced from PubChem (CID 67379020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).