[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate

C21H28N2O5 — CID 55313948

IUPAC[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N/N=C2\CC3CCC2(C)C3(C)C)c(OC)c1
InChIInChI=1S/C21H28N2O5/c1-20(2)13-8-9-21(20,3)17(10-13)22-23-18(24)12-28-19(25)15-7-6-14(26-4)11-16(15)27-5/h6-7,11,13H,8-10,12H2,1-5H3,(H,23,24)/b22-17+
InChIKeyWQMKRGZECBXAIH-OQKWZONESA-N
MW388.46 g/mol
LogP3.18
Rot. Bonds6

About [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate

[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate (PubChem CID 55313948) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate
PubChem CID55313948
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N/N=C2\CC3CCC2(C)C3(C)C)c(OC)c1
InChIInChI=1S/C21H28N2O5/c1-20(2)13-8-9-21(20,3)17(10-13)22-23-18(24)12-28-19(25)15-7-6-14(26-4)11-16(15)27-5/h6-7,11,13H,8-10,12H2,1-5H3,(H,23,24)/b22-17+
InChIKeyWQMKRGZECBXAIH-OQKWZONESA-N
XLogP3.18
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-oxo-2-[2-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]ethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 129434418
[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2-methylpyrazole-3-carboxylate
CID 75364388
2-(2-fluorophenoxy)-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 74042000
[2-(methylcarbamoylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2504725
[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55322576
(2-anilino-2-oxoethyl) 2,4-dimethoxybenzoate
CID 2409406
[2-(2-methoxyethylamino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2504659
2-hydroxy-N-[(E)-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 25251646
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,4-dimethoxybenzoate
CID 2436819
[2-[[(2S,3R)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 9203537
5-chloro-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]thiophene-2-carboxamide
CID 23327905
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561176

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate (CID 55313948) is [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OCC(=O)N/N=C2\CC3CCC2(C)C3(C)C)c(OC)c1.
What is the InChIKey of [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate?
The InChIKey is WQMKRGZECBXAIH-OQKWZONESA-N. The full InChI is InChI=1S/C21H28N2O5/c1-20(2)13-8-9-21(20,3)17(10-13)22-23-18(24)12-28-19(25)15-7-6-14(26-4)11-16(15)27-5/h6-7,11,13H,8-10,12H2,1-5H3,(H,23,24)/b22-17+.
What are the key properties of [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate?
[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate has a molecular weight of 388.46 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 55313948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).