[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

C21H22N6O6 — CID 55426867

IUPAC[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C21H22N6O6/c1-13-4-6-14(7-5-13)20-23-26-27(25-20)11-19(29)33-12-18(28)22-24-21(30)15-8-9-16(31-2)17(10-15)32-3/h4-10H,11-12H2,1-3H3,(H,22,28)(H,24,30)
InChIKeyVGAZFQPYXYQRQS-UHFFFAOYSA-N
MW454.44 g/mol
LogP0.67
Rot. Bonds8

About [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate

[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (PubChem CID 55426867) has the molecular formula C21H22N6O6 and a molecular weight of 454.44 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
PubChem CID55426867
Molecular FormulaC21H22N6O6
Molecular Weight454.44 g/mol
Exact Mass454.16
IUPAC Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C21H22N6O6/c1-13-4-6-14(7-5-13)20-23-26-27(25-20)11-19(29)33-12-18(28)22-24-21(30)15-8-9-16(31-2)17(10-15)32-3/h4-10H,11-12H2,1-3H3,(H,22,28)(H,24,30)
InChIKeyVGAZFQPYXYQRQS-UHFFFAOYSA-N
XLogP0.67
TPSA146.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678146
2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(4-methylphenyl)acetamide
CID 1164686
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825589
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678093
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825635
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825634
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 55317018
[2-(azocan-1-yl)-2-oxoethyl] 2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetate
CID 8678145
[2-(4-tert-butylanilino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825534
N-(2,5-dimethoxyphenyl)-2-[5-(4-methylphenyl)tetrazol-2-yl]acetamide
CID 1169429
[2-(4-chlorophenyl)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 8825511
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55460162

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate (CID 55426867) is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate.
What is the SMILES notation for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The canonical SMILES for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is COc1ccc(C(=O)NNC(=O)COC(=O)Cn2nnc(-c3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
The InChIKey is VGAZFQPYXYQRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O6/c1-13-4-6-14(7-5-13)20-23-26-27(25-20)11-19(29)33-12-18(28)22-24-21(30)15-8-9-16(31-2)17(10-15)32-3/h4-10H,11-12H2,1-3H3,(H,22,28)(H,24,30).
What are the key properties of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate?
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate has a molecular weight of 454.44 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate is sourced from PubChem (CID 55426867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).