6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid

C20H30N4O6S — CID 87560923

IUPAC6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid
SMILESCOc1cc(CNCCC(C)(C)C)ccc1Oc1ccc(C(N)=O)nn1.CS(=O)(=O)O
InChIInChI=1S/C19H26N4O3.CH4O3S/c1-19(2,3)9-10-21-12-13-5-7-15(16(11-13)25-4)26-17-8-6-14(18(20)24)22-23-17;1-5(2,3)4/h5-8,11,21H,9-10,12H2,1-4H3,(H2,20,24);1H3,(H,2,3,4)
InChIKeyNBJZWGFSIWZZAO-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.41
Rot. Bonds8

About 6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid

6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid (PubChem CID 87560923) has the molecular formula C20H30N4O6S and a molecular weight of 454.55 g/mol. Its IUPAC name is 6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid
PubChem CID87560923
Molecular FormulaC20H30N4O6S
Molecular Weight454.55 g/mol
Exact Mass454.19
IUPAC Name6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid
SMILESCOc1cc(CNCCC(C)(C)C)ccc1Oc1ccc(C(N)=O)nn1.CS(=O)(=O)O
InChIInChI=1S/C19H26N4O3.CH4O3S/c1-19(2,3)9-10-21-12-13-5-7-15(16(11-13)25-4)26-17-8-6-14(18(20)24)22-23-17;1-5(2,3)4/h5-8,11,21H,9-10,12H2,1-4H3,(H2,20,24);1H3,(H,2,3,4)
InChIKeyNBJZWGFSIWZZAO-UHFFFAOYSA-N
XLogP2.41
TPSA153.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-(1-aminoethenyl)pyridazin-3-yl]oxy-5-[(3,3-dimethylbutylamino)methyl]-N-methylaniline
CID 89054392
methanesulfonic acid;6-[2-methoxy-4-(propylaminomethyl)phenoxy]pyridine-3-carboxamide
CID 87561327
6-[4-[(hexylamino)methyl]-2-methoxyphenoxy]pyridine-3-carboxamide;methanesulfonic acid
CID 87560034
5-[(3,4-dimethoxyphenyl)methylamino]pentanamide
CID 106233498
N-[(4-methoxy-3-methylphenyl)methyl]-3,3-dimethylbutan-1-amine
CID 115581213
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60689759
3-methoxy-4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 142891069
3-[(3,4-dimethoxyphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643968
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639231
6-[4-[(3,3-dimethylbutylamino)methyl]-2-fluoro-6-methoxyphenoxy]pyridin-1-ium-3-carboxamide
CID 153180788
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126712
N-[[4-[[6-(1-aminoethenyl)-3-pyridinyl]oxy]-3-fluorophenyl]methyl]-3,3-dimethylbutan-1-amine
CID 89054552

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid?
The IUPAC name of 6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid (CID 87560923) is 6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid.
What is the SMILES notation for 6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid?
The canonical SMILES for 6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid is COc1cc(CNCCC(C)(C)C)ccc1Oc1ccc(C(N)=O)nn1.CS(=O)(=O)O.
What is the InChIKey of 6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid?
The InChIKey is NBJZWGFSIWZZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3.CH4O3S/c1-19(2,3)9-10-21-12-13-5-7-15(16(11-13)25-4)26-17-8-6-14(18(20)24)22-23-17;1-5(2,3)4/h5-8,11,21H,9-10,12H2,1-4H3,(H2,20,24);1H3,(H,2,3,4).
What are the key properties of 6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid?
6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid has a molecular weight of 454.55 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(3,3-dimethylbutylamino)methyl]-2-methoxyphenoxy]pyridazine-3-carboxamide;methanesulfonic acid is sourced from PubChem (CID 87560923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).