4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid

C28H36N4O7S — CID 16662174

IUPAC4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid
SMILESCOc1ccc(CCOc2cc(N/N=C/c3cccc(C)c3)nc(N3CCOCC3)c2)cc1OC.CS(=O)(=O)O
InChIInChI=1S/C27H32N4O4.CH4O3S/c1-20-5-4-6-22(15-20)19-28-30-26-17-23(18-27(29-26)31-10-13-34-14-11-31)35-12-9-21-7-8-24(32-2)25(16-21)33-3;1-5(2,3)4/h4-8,15-19H,9-14H2,1-3H3,(H,29,30);1H3,(H,2,3,4)/b28-19+;
InChIKeyWLBGTTCLAYBNRP-SOQZJLQASA-N
MW572.68 g/mol
LogP3.82
Rot. Bonds10

About 4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid

4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid (PubChem CID 16662174) has the molecular formula C28H36N4O7S and a molecular weight of 572.68 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid
PubChem CID16662174
Molecular FormulaC28H36N4O7S
Molecular Weight572.68 g/mol
Exact Mass572.23
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid
SMILESCOc1ccc(CCOc2cc(N/N=C/c3cccc(C)c3)nc(N3CCOCC3)c2)cc1OC.CS(=O)(=O)O
InChIInChI=1S/C27H32N4O4.CH4O3S/c1-20-5-4-6-22(15-20)19-28-30-26-17-23(18-27(29-26)31-10-13-34-14-11-31)35-12-9-21-7-8-24(32-2)25(16-21)33-3;1-5(2,3)4/h4-8,15-19H,9-14H2,1-3H3,(H,29,30);1H3,(H,2,3,4)/b28-19+;
InChIKeyWLBGTTCLAYBNRP-SOQZJLQASA-N
XLogP3.82
TPSA131.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-4-(2-morpholin-4-ylethoxy)pyridin-2-amine
CID 59673900
N-[[2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-morpholin-4-yl-4-pyridinyl]methyl]-1-(3-methylphenyl)methanimine
CID 58060423
2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl morpholine-4-carboxylate
CID 58613205
2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-4-yl]oxyethyl morpholine-4-carboxylate
CID 11662808
2-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine
CID 135443357
2-[[6-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-2-pyridinyl]oxy]ethyl morpholine-4-carboxylate
CID 11431329
2-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-4-N-(2-morpholin-4-ylethyl)pyridine-2,4-diamine
CID 11453023
4-[2-[2-(3,4-dimethoxyphenyl)ethoxy]-6-[3-(3-methylphenyl)pyrazol-1-yl]pyrimidin-4-yl]morpholine
CID 156831887
3-[4-[2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-yl-2-pyridinyl]propyl carbamate
CID 150980685
6-[2-(methylamino)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-ylpyridin-2-amine
CID 11314679
6-[2-(methylamino)ethoxy]-N-[(3-methylphenyl)methylideneamino]-4-morpholin-4-ylpyridin-2-amine
CID 66683567
2-[2-[[6-[2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-2-pyridinyl]oxy]ethoxy]ethanol
CID 66682083

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid (CID 16662174) is 4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid is COc1ccc(CCOc2cc(N/N=C/c3cccc(C)c3)nc(N3CCOCC3)c2)cc1OC.CS(=O)(=O)O.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid?
The InChIKey is WLBGTTCLAYBNRP-SOQZJLQASA-N. The full InChI is InChI=1S/C27H32N4O4.CH4O3S/c1-20-5-4-6-22(15-20)19-28-30-26-17-23(18-27(29-26)31-10-13-34-14-11-31)35-12-9-21-7-8-24(32-2)25(16-21)33-3;1-5(2,3)4/h4-8,15-19H,9-14H2,1-3H3,(H,29,30);1H3,(H,2,3,4)/b28-19+;.
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid?
4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid has a molecular weight of 572.68 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethoxy]-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-ylpyridin-2-amine;methanesulfonic acid is sourced from PubChem (CID 16662174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).