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

C22H30N3O3+ — CID 9359284

IUPACdiethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)c2ccc(OC)cc2)ccc1OC
InChIInChI=1S/C22H29N3O3/c1-6-25(7-2)15-19-14-18(10-13-21(19)28-5)16(3)23-24-22(26)17-8-11-20(27-4)12-9-17/h8-14H,6-7,15H2,1-5H3,(H,24,26)/p+1/b23-16-
InChIKeyOHGBDVLFXMOINF-KQWNVCNZSA-O
MW384.50 g/mol
LogP2.28
Rot. Bonds9

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

diethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium (PubChem CID 9359284) has the molecular formula C22H30N3O3+ and a molecular weight of 384.50 g/mol. Its IUPAC name is diethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium
PubChem CID9359284
Molecular FormulaC22H30N3O3+
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Namediethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)c2ccc(OC)cc2)ccc1OC
InChIInChI=1S/C22H29N3O3/c1-6-25(7-2)15-19-14-18(10-13-21(19)28-5)16(3)23-24-22(26)17-8-11-20(27-4)12-9-17/h8-14H,6-7,15H2,1-5H3,(H,24,26)/p+1/b23-16-
InChIKeyOHGBDVLFXMOINF-KQWNVCNZSA-O
XLogP2.28
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.28
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-[[5-[(Z)-N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl]azanium
CID 9016644
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium
CID 9014892
diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium
CID 9075338
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
(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-ethoxybenzamide
CID 6180657
N-[(Z)-1-(2,5-dimethoxyphenyl)ethylideneamino]-4-methoxybenzamide
CID 9359358
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-fluorobenzamide
CID 9016645
3,4-dimethoxy-N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]benzamide
CID 6180512

Frequently Asked Questions

What is the IUPAC name of diethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium?
The IUPAC name of diethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium (CID 9359284) is diethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium?
The canonical SMILES for diethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium is CC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)c2ccc(OC)cc2)ccc1OC.
What is the InChIKey of diethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium?
The InChIKey is OHGBDVLFXMOINF-KQWNVCNZSA-O. The full InChI is InChI=1S/C22H29N3O3/c1-6-25(7-2)15-19-14-18(10-13-21(19)28-5)16(3)23-24-22(26)17-8-11-20(27-4)12-9-17/h8-14H,6-7,15H2,1-5H3,(H,24,26)/p+1/b23-16-.
What are the key properties of diethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium?
diethyl-[[2-methoxy-5-[(Z)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium has a molecular weight of 384.50 g/mol, XLogP of 2.28, 9 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)-N-[(4-methoxybenzoyl)amino]-C-methylcarbonimidoyl]phenyl]methyl]azanium is sourced from PubChem (CID 9359284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).