triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate

C21H28N4O3 — CID 44604568

IUPACtriethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate
SMILESCC[N+](CC)(CC)CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1.O=C[O-]
InChIInChI=1S/C20H26N4O.CH2O2/c1-4-24(5-2,6-3)16-20(25)21-17-12-14-19(15-13-17)23-22-18-10-8-7-9-11-18;2-1-3/h7-15H,4-6,16H2,1-3H3;1H,(H,2,3)
InChIKeyWRCVUTUQKLIGFJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.28
Rot. Bonds8

About triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate

triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate (PubChem CID 44604568) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate.

Molecular Properties

Compound Nametriethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate
PubChem CID44604568
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Nametriethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate
SMILESCC[N+](CC)(CC)CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1.O=C[O-]
InChIInChI=1S/C20H26N4O.CH2O2/c1-4-24(5-2,6-3)16-20(25)21-17-12-14-19(15-13-17)23-22-18-10-8-7-9-11-18;2-1-3/h7-15H,4-6,16H2,1-3H3;1H,(H,2,3)
InChIKeyWRCVUTUQKLIGFJ-UHFFFAOYSA-N
XLogP3.28
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[4-[[4-(butanoylamino)phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
CID 44604482
[2-[3,5-dimethyl-4-[[4-[[2-(triethylazaniumyl)acetyl]amino]phenyl]diazenyl]anilino]-2-oxoethyl]-triethylazanium
CID 71473692
3-methyl-N-(4-phenyldiazenylphenyl)butanamide
CID 4650351
2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyldiazenylphenyl)acetamide
CID 8987761
bis(2-anilino-2-oxoethyl)-ethyl-methylazanium
CID 123545617
N-[4-(4-phenyldiazenylphenyl)phenyl]acetamide
CID 2749691
2-methyl-N-(4-phenyldiazenylphenyl)but-2-enamide
CID 175260592
N'-(4-phenyldiazenylphenyl)-N-(3-triethoxysilylpropyl)pentanediamide
CID 102049363
[2-(2-anilinoanilino)-2-oxoethyl]-triethylazanium chloride
CID 19993657
3-(phenylcarbamoylamino)-N-(4-phenyldiazenylphenyl)propanamide
CID 55342078
N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 21498516
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(4-phenyldiazenylphenyl)acetamide
CID 8907332

Frequently Asked Questions

What is the IUPAC name of triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate?
The IUPAC name of triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate (CID 44604568) is triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate.
What is the SMILES notation for triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate?
The canonical SMILES for triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate is CC[N+](CC)(CC)CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1.O=C[O-].
What is the InChIKey of triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate?
The InChIKey is WRCVUTUQKLIGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.CH2O2/c1-4-24(5-2,6-3)16-20(25)21-17-12-14-19(15-13-17)23-22-18-10-8-7-9-11-18;2-1-3/h7-15H,4-6,16H2,1-3H3;1H,(H,2,3).
What are the key properties of triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate?
triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate has a molecular weight of 384.48 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium formate is sourced from PubChem (CID 44604568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).