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

C16H26N3O3+ — CID 9075338

IUPACdiethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)OC)ccc1OC
InChIInChI=1S/C16H25N3O3/c1-6-19(7-2)11-14-10-13(8-9-15(14)21-4)12(3)17-18-16(20)22-5/h8-10H,6-7,11H2,1-5H3,(H,18,20)/p+1/b17-12-
InChIKeyLPNMLQMRIPBANC-ATVHPVEESA-O
MW308.40 g/mol
LogP1.20
Rot. Bonds7

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

diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium (PubChem CID 9075338) has the molecular formula C16H26N3O3+ and a molecular weight of 308.40 g/mol. Its IUPAC name is diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium.

Molecular Properties

Compound Namediethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium
PubChem CID9075338
Molecular FormulaC16H26N3O3+
Molecular Weight308.40 g/mol
Exact Mass308.20
IUPAC Namediethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)OC)ccc1OC
InChIInChI=1S/C16H25N3O3/c1-6-19(7-2)11-14-10-13(8-9-15(14)21-4)12(3)17-18-16(20)22-5/h8-10H,6-7,11H2,1-5H3,(H,18,20)/p+1/b17-12-
InChIKeyLPNMLQMRIPBANC-ATVHPVEESA-O
XLogP1.20
TPSA64.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.20
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
[5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium
CID 9234386
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)-C-methyl-N-(thiophene-2-carbonylamino)carbonimidoyl]phenyl]methyl]azanium
CID 9176511
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium
CID 9059844
4-[(2Z)-2-[1-[3-[(diethylazaniumyl)methyl]-4-methoxyphenyl]ethylidene]hydrazinyl]benzoate
CID 9012973
(5-acetyl-2-methoxyphenyl)methyl-diethylazanium
CID 6943942
methyl N-[(Z)-1-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]ethylideneamino]carbamate
CID 9075342
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-fluorobenzamide
CID 9016645
diethyl-[[5-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]-2-methoxyphenyl]methyl]azanium
CID 8829895
methyl N-[1-(4-propylphenyl)ethylideneamino]carbamate
CID 5002814

Frequently Asked Questions

What is the IUPAC name of diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium?
The IUPAC name of diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium (CID 9075338) is diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium.
What is the SMILES notation for diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium?
The canonical SMILES for diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium is CC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)OC)ccc1OC.
What is the InChIKey of diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium?
The InChIKey is LPNMLQMRIPBANC-ATVHPVEESA-O. The full InChI is InChI=1S/C16H25N3O3/c1-6-19(7-2)11-14-10-13(8-9-15(14)21-4)12(3)17-18-16(20)22-5/h8-10H,6-7,11H2,1-5H3,(H,18,20)/p+1/b17-12-.
What are the key properties of diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium?
diethyl-[[2-methoxy-5-[(Z)-N-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium has a molecular weight of 308.40 g/mol, XLogP of 1.20, 7 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-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium is sourced from PubChem (CID 9075338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).