diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium

C20H27N4O2+ — CID 9059844

IUPACdiethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)c2cccnc2)ccc1OC
InChIInChI=1S/C20H26N4O2/c1-5-24(6-2)14-18-12-16(9-10-19(18)26-4)15(3)22-23-20(25)17-8-7-11-21-13-17/h7-13H,5-6,14H2,1-4H3,(H,23,25)/p+1/b22-15-
InChIKeyQBAVFWXLRSJMFC-JCMHNJIXSA-O
MW355.46 g/mol
LogP1.67
Rot. Bonds8

About diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium

diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium (PubChem CID 9059844) has the molecular formula C20H27N4O2+ and a molecular weight of 355.46 g/mol. Its IUPAC name is diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium
PubChem CID9059844
Molecular FormulaC20H27N4O2+
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Namediethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)c2cccnc2)ccc1OC
InChIInChI=1S/C20H26N4O2/c1-5-24(6-2)14-18-12-16(9-10-19(18)26-4)15(3)22-23-20(25)17-8-7-11-21-13-17/h7-13H,5-6,14H2,1-4H3,(H,23,25)/p+1/b22-15-
InChIKeyQBAVFWXLRSJMFC-JCMHNJIXSA-O
XLogP1.67
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium
CID 9359284
diethyl-[[5-[(Z)-N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl]azanium
CID 9016644
diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium
CID 9075338
[5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium
CID 9234386
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium
CID 9014892
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]phenyl]methyl]azanium
CID 9176511
N-[1-(3-methoxyphenyl)ethylideneamino]pyridine-3-carboxamide
CID 4227241
N-[1-(3,4-dimethylphenyl)ethylideneamino]pyridine-3-carboxamide
CID 4683801
N-[(Z)-1-(2,3,4-trimethoxyphenyl)ethylideneamino]pyridine-3-carboxamide
CID 5403853
N-[(Z)-1-(2,4,5-trimethylphenyl)ethylideneamino]pyridine-3-carboxamide
CID 9059755
4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate
CID 9012973
(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942

Frequently Asked Questions

What is the IUPAC name of diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium?
The IUPAC name of diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium (CID 9059844) is diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium?
The canonical SMILES for diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium is CC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)c2cccnc2)ccc1OC.
What is the InChIKey of diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium?
The InChIKey is QBAVFWXLRSJMFC-JCMHNJIXSA-O. The full InChI is InChI=1S/C20H26N4O2/c1-5-24(6-2)14-18-12-16(9-10-19(18)26-4)15(3)22-23-20(25)17-8-7-11-21-13-17/h7-13H,5-6,14H2,1-4H3,(H,23,25)/p+1/b22-15-.
What are the key properties of diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium?
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium has a molecular weight of 355.46 g/mol, XLogP of 1.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium is sourced from PubChem (CID 9059844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).