[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium

C21H28N5O2+ — CID 8766744

IUPAC[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1)CC(=O)NC(C)(C)C
InChIInChI=1S/C21H27N5O2/c1-21(2,3)23-20(28)15-26(4)14-19(27)22-16-10-12-18(13-11-16)25-24-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3,(H,22,27)(H,23,28)/p+1/b25-24+
InChIKeyHOPIYCKHICXOAK-OCOZRVBESA-O
MW382.49 g/mol
LogP2.47
Rot. Bonds7

About [2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium

[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium (PubChem CID 8766744) has the molecular formula C21H28N5O2+ and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium
PubChem CID8766744
Molecular FormulaC21H28N5O2+
Molecular Weight382.49 g/mol
Exact Mass382.22
IUPAC Name[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1)CC(=O)NC(C)(C)C
InChIInChI=1S/C21H27N5O2/c1-21(2,3)23-20(28)15-26(4)14-19(27)22-16-10-12-18(13-11-16)25-24-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3,(H,22,27)(H,23,28)/p+1/b25-24+
InChIKeyHOPIYCKHICXOAK-OCOZRVBESA-O
XLogP2.47
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
CID 8766689
[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 8756671
[2-(2-benzylsulfanylanilino)-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
CID 8768505
3-methyl-N-(4-phenyldiazenylphenyl)butanamide
CID 4650351
[2-(tert-butylamino)-2-oxoethyl]-[2-(3-cyanoanilino)-2-oxoethyl]-methylazanium
CID 8756761
[2-(tert-butylamino)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8767414
[2-(tert-butylamino)-2-oxoethyl]-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]-methylazanium
CID 8766730
(2-anilino-2-oxoethyl)-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366572
[2-[2-(benzylcarbamoyl)anilino]-2-oxoethyl]-[2-(tert-butylamino)-2-oxoethyl]-methylazanium
CID 8768897
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
methyl-[2-oxo-2-(4-phenylanilino)ethyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049397
(2-anilino-2-oxoethyl)-[(4-tert-butylphenyl)methyl]-methylazanium
CID 8908661

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium (CID 8766744) is [2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium is C[NH+](CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1)CC(=O)NC(C)(C)C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium?
The InChIKey is HOPIYCKHICXOAK-OCOZRVBESA-O. The full InChI is InChI=1S/C21H27N5O2/c1-21(2,3)23-20(28)15-26(4)14-19(27)22-16-10-12-18(13-11-16)25-24-17-8-6-5-7-9-17/h5-13H,14-15H2,1-4H3,(H,22,27)(H,23,28)/p+1/b25-24+.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium?
[2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium has a molecular weight of 382.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenyldiazenylanilino)ethyl]azanium is sourced from PubChem (CID 8766744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).