diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium

C21H27N4O4+ — CID 9014892

IUPACdiethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C21H26N4O4/c1-5-24(6-2)14-18-13-17(9-12-20(18)29-4)15(3)22-23-21(26)16-7-10-19(11-8-16)25(27)28/h7-13H,5-6,14H2,1-4H3,(H,23,26)/p+1/b22-15-
InChIKeyUJOWCALRGNKGKG-JCMHNJIXSA-O
MW399.47 g/mol
LogP2.18
Rot. Bonds9

About diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium

diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium (PubChem CID 9014892) has the molecular formula C21H27N4O4+ and a molecular weight of 399.47 g/mol. Its IUPAC name is diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium
PubChem CID9014892
Molecular FormulaC21H27N4O4+
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Namediethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C21H26N4O4/c1-5-24(6-2)14-18-13-17(9-12-20(18)29-4)15(3)22-23-21(26)16-7-10-19(11-8-16)25(27)28/h7-13H,5-6,14H2,1-4H3,(H,23,26)/p+1/b22-15-
InChIKeyUJOWCALRGNKGKG-JCMHNJIXSA-O
XLogP2.18
TPSA98.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide
CID 9014893
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium
CID 9075338
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide
CID 9014897
N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 9014955
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium
CID 9059844
[5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium
CID 9234386
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]phenyl]methyl]azanium
CID 9176511
4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate
CID 9012973
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-nitrobenzamide
CID 7937122

Frequently Asked Questions

What is the IUPAC name of diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium?
The IUPAC name of diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium (CID 9014892) is diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium?
The canonical SMILES for diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium is CC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC.
What is the InChIKey of diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium?
The InChIKey is UJOWCALRGNKGKG-JCMHNJIXSA-O. The full InChI is InChI=1S/C21H26N4O4/c1-5-24(6-2)14-18-13-17(9-12-20(18)29-4)15(3)22-23-21(26)16-7-10-19(11-8-16)25(27)28/h7-13H,5-6,14H2,1-4H3,(H,23,26)/p+1/b22-15-.
What are the key properties of diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium?
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium has a molecular weight of 399.47 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium is sourced from PubChem (CID 9014892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).