[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate

C22H30N2O5 — CID 55317937

IUPAC[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate
SMILESCOc1ccccc1OCCC(=O)OCC(=O)N/N=C1\CC2CCC1(C)C2(C)C
InChIInChI=1S/C22H30N2O5/c1-21(2)15-9-11-22(21,3)18(13-15)23-24-19(25)14-29-20(26)10-12-28-17-8-6-5-7-16(17)27-4/h5-8,15H,9-14H2,1-4H3,(H,24,25)/b23-18+
InChIKeyWGHXSCCHCOSACR-PTGBLXJZSA-N
MW402.49 g/mol
LogP3.33
Rot. Bonds8

About [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate

[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate (PubChem CID 55317937) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate.

Molecular Properties

Compound Name[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate
PubChem CID55317937
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate
SMILESCOc1ccccc1OCCC(=O)OCC(=O)N/N=C1\CC2CCC1(C)C2(C)C
InChIInChI=1S/C22H30N2O5/c1-21(2)15-9-11-22(21,3)18(13-15)23-24-19(25)14-29-20(26)10-12-28-17-8-6-5-7-16(17)27-4/h5-8,15H,9-14H2,1-4H3,(H,24,25)/b23-18+
InChIKeyWGHXSCCHCOSACR-PTGBLXJZSA-N
XLogP3.33
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.33
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-[(Z)-[amino-(2-methoxyphenyl)methylidene]amino]oxy-N-[(E)-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 55412039
2-(2-fluorophenoxy)-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]acetamide
CID 74042000
2-(3-methylphenoxy)-N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 9371026
2-(4-methoxyphenyl)-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 23327872
[2-oxo-2-[(2Z)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 2-methylpyrazole-3-carboxylate
CID 75364388
4-(1,3-dioxoisoindol-2-yl)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]butanamide
CID 23327909
2-[[amino(thiophen-3-yl)methylidene]amino]oxy-N-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetamide
CID 129421546
methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
CID 9371298
[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-[2-(2-fluoroanilino)-2-oxoethoxy]-N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]benzamide
CID 5031149
2-methyl-N-[3-oxo-3-[(2Z)-2-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]propyl]benzamide
CID 9087348
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 8000690

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] 3-(2-methoxyphenoxy)propanoate?
The IUPAC name of [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate (CID 55317937) is [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate.
What is the SMILES notation for [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate?
The canonical SMILES for [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate is COc1ccccc1OCCC(=O)OCC(=O)N/N=C1\CC2CCC1(C)C2(C)C.
What is the InChIKey of [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate?
The InChIKey is WGHXSCCHCOSACR-PTGBLXJZSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-21(2)15-9-11-22(21,3)18(13-15)23-24-19(25)14-29-20(26)10-12-28-17-8-6-5-7-16(17)27-4/h5-8,15H,9-14H2,1-4H3,(H,24,25)/b23-18+.
What are the key properties of [2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate?
[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 3-(2-methoxyphenoxy)propanoate has a molecular weight of 402.49 g/mol, XLogP of 3.33, 8 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] 3-(2-methoxyphenoxy)propanoate is sourced from PubChem (CID 55317937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).