ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride

C21H22ClN3O4 — CID 6603105

IUPACethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(Nc2ccc(-c3ccc(OC)c(OC)c3)nn2)cc1.Cl
InChIInChI=1S/C21H21N3O4.ClH/c1-4-28-21(25)14-5-8-16(9-6-14)22-20-12-10-17(23-24-20)15-7-11-18(26-2)19(13-15)27-3;/h5-13H,4H2,1-3H3,(H,22,24);1H
InChIKeyUENDBYZLVOGRRE-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.50
Rot. Bonds7

About ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride

ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride (PubChem CID 6603105) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride
PubChem CID6603105
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Nameethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(Nc2ccc(-c3ccc(OC)c(OC)c3)nn2)cc1.Cl
InChIInChI=1S/C21H21N3O4.ClH/c1-4-28-21(25)14-5-8-16(9-6-14)22-20-12-10-17(23-24-20)15-7-11-18(26-2)19(13-15)27-3;/h5-13H,4H2,1-3H3,(H,22,24);1H
InChIKeyUENDBYZLVOGRRE-UHFFFAOYSA-N
XLogP4.50
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-Cyclopropyl-3-[6-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-pyridazin-3-ylamino]-benzamide
CID 646176
N-Cyclohexyl-3-[6-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-pyridazin-3-ylamino]-N-methyl-benzamide
CID 6411222
3,4-dimethoxy-N-(3-(6-morpholinopyridazin-3-yl)phenyl)benzamide
CID 7422452
N-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]-4-[(1-methylpiperidin-4-yl)amino]benzamide
CID 155512315
{4-[6-(3,4-Dimethoxy-phenyl)-pyridazin-3-ylamino]-phenyl}-morpholin-4-yl-methanone
CID 6411247
Ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate
CID 646315
Azepan-1-yl-[4-[[6-(4-methoxyphenyl)pyridazin-3-yl]amino]phenyl]methanone
CID 6411213
Methyl 4-(1-(6-(4-methoxyphenyl)pyridazin-3-yl)piperidine-3-carboxamido)benzoate
CID 44059760
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-4-{[6-(4-fluorophenyl)pyridazin-3-YL]amino}benzamide
CID 50776966
3,4,5-trimethoxy-N-{4-[(6-methyl-3-pyridazinyl)amino]phenyl}benzamide
CID 56919633
4-{[6-(2-(4-Methoxyphenyl)ethenyl)pyridazin-3-yl]amino}benzoic acid
CID 129825441
6-(3,4-dimethoxyphenyl)-N-(2-fluorophenyl)pyridazin-3-amine
CID 6411240

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride?
The IUPAC name of ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride (CID 6603105) is ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride.
What is the SMILES notation for ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride?
The canonical SMILES for ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride is CCOC(=O)c1ccc(Nc2ccc(-c3ccc(OC)c(OC)c3)nn2)cc1.Cl.
What is the InChIKey of ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride?
The InChIKey is UENDBYZLVOGRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4.ClH/c1-4-28-21(25)14-5-8-16(9-6-14)22-20-12-10-17(23-24-20)15-7-11-18(26-2)19(13-15)27-3;/h5-13H,4H2,1-3H3,(H,22,24);1H.
What are the key properties of ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride?
ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride has a molecular weight of 415.88 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]amino]benzoate;hydrochloride is sourced from PubChem (CID 6603105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).