[5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium

C18H28N3O2+ — CID 9234386

IUPAC[5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)C2CC2)ccc1OC
InChIInChI=1S/C18H27N3O2/c1-5-21(6-2)12-16-11-15(9-10-17(16)23-4)13(3)19-20-18(22)14-7-8-14/h9-11,14H,5-8,12H2,1-4H3,(H,20,22)/p+1/b19-13-
InChIKeyCACVWNMKSSONEW-UYRXBGFRSA-O
MW318.44 g/mol
LogP1.37
Rot. Bonds8

About [5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium

[5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium (PubChem CID 9234386) has the molecular formula C18H28N3O2+ and a molecular weight of 318.44 g/mol. Its IUPAC name is [5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium.

Molecular Properties

Compound Name[5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium
PubChem CID9234386
Molecular FormulaC18H28N3O2+
Molecular Weight318.44 g/mol
Exact Mass318.22
IUPAC Name[5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium
SMILESCC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)C2CC2)ccc1OC
InChIInChI=1S/C18H27N3O2/c1-5-21(6-2)12-16-11-15(9-10-17(16)23-4)13(3)19-20-18(22)14-7-8-14/h9-11,14H,5-8,12H2,1-4H3,(H,20,22)/p+1/b19-13-
InChIKeyCACVWNMKSSONEW-UYRXBGFRSA-O
XLogP1.37
TPSA55.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(methoxycarbonylamino)-C-methylcarbonimidoyl]phenyl]methyl]azanium
CID 9075338
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)-C-methyl-N-(pyridine-3-carbonylamino)carbonimidoyl]phenyl]methyl]azanium
CID 9059844
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
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-difluorophenyl)ethylideneamino]cyclopropanecarboxamide
CID 9234157
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]cyclopropanecarboxamide
CID 136690060
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

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium?
The IUPAC name of [5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium (CID 9234386) is [5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium.
What is the SMILES notation for [5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium?
The canonical SMILES for [5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium is CC[NH+](CC)Cc1cc(/C(C)=N\NC(=O)C2CC2)ccc1OC.
What is the InChIKey of [5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium?
The InChIKey is CACVWNMKSSONEW-UYRXBGFRSA-O. The full InChI is InChI=1S/C18H27N3O2/c1-5-21(6-2)12-16-11-15(9-10-17(16)23-4)13(3)19-20-18(22)14-7-8-14/h9-11,14H,5-8,12H2,1-4H3,(H,20,22)/p+1/b19-13-.
What are the key properties of [5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium?
[5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium has a molecular weight of 318.44 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-methoxyphenyl]methyl-diethylazanium is sourced from PubChem (CID 9234386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).