[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium

C20H26N3O4+ — CID 8551397

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)NNC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C20H25N3O4/c1-14-10-17(26-3)18(27-4)11-16(14)12-23(2)13-19(24)21-22-20(25)15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,21,24)(H,22,25)/p+1
InChIKeyQCVQSWVDBZGIBJ-UHFFFAOYSA-O
MW372.45 g/mol
LogP0.49
Rot. Bonds7

About [2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium

[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium (PubChem CID 8551397) has the molecular formula C20H26N3O4+ and a molecular weight of 372.45 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
PubChem CID8551397
Molecular FormulaC20H26N3O4+
Molecular Weight372.45 g/mol
Exact Mass372.19
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
SMILESCOc1cc(C)c(C[NH+](C)CC(=O)NNC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C20H25N3O4/c1-14-10-17(26-3)18(27-4)11-16(14)12-23(2)13-19(24)21-22-20(25)15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,21,24)(H,22,25)/p+1
InChIKeyQCVQSWVDBZGIBJ-UHFFFAOYSA-O
XLogP0.49
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]azanium
CID 8680598
[2-(3-acetylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8550166
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 8550577
[2-(3-chloroanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8550222
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 8550925
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8552071
(4,5-dimethoxy-2-methylphenyl)methyl-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-methylazanium
CID 8551992
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl]azanium
CID 8552175
(4,5-dimethoxy-2-methylphenyl)methyl-methyl-[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl]azanium
CID 9460687
3-chloro-N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]benzohydrazide
CID 9428063
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 8005973
[2-(1-adamantylcarbamoylamino)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8551565

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium (CID 8551397) is [2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium is COc1cc(C)c(C[NH+](C)CC(=O)NNC(=O)c2ccccc2)cc1OC.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
The InChIKey is QCVQSWVDBZGIBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O4/c1-14-10-17(26-3)18(27-4)11-16(14)12-23(2)13-19(24)21-22-20(25)15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,21,24)(H,22,25)/p+1.
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium?
[2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium has a molecular weight of 372.45 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium is sourced from PubChem (CID 8551397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).