ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane

C26H43N3O2 — CID 167695268

IUPACethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane
SMILESC.CC.CCC.CNC(Cc1ccc(O)c(/N=N/c2ccccc2)c1)C(=O)C(C)(C)C
InChIInChI=1S/C20H25N3O2.C3H8.C2H6.CH4/c1-20(2,3)19(25)17(21-4)13-14-10-11-18(24)16(12-14)23-22-15-8-6-5-7-9-15;1-3-2;1-2;/h5-12,17,21,24H,13H2,1-4H3;3H2,1-2H3;1-2H3;1H4/b23-22+;;;
InChIKeyXODGORVYRLXXJN-DQUNTQLESA-N
MW429.65 g/mol
LogP7.63
Rot. Bonds6

About ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane

ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane (PubChem CID 167695268) has the molecular formula C26H43N3O2 and a molecular weight of 429.65 g/mol. Its IUPAC name is ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane.

Molecular Properties

Compound Nameethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane
PubChem CID167695268
Molecular FormulaC26H43N3O2
Molecular Weight429.65 g/mol
Exact Mass429.34
IUPAC Nameethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane
SMILESC.CC.CCC.CNC(Cc1ccc(O)c(/N=N/c2ccccc2)c1)C(=O)C(C)(C)C
InChIInChI=1S/C20H25N3O2.C3H8.C2H6.CH4/c1-20(2,3)19(25)17(21-4)13-14-10-11-18(24)16(12-14)23-22-15-8-6-5-7-9-15;1-3-2;1-2;/h5-12,17,21,24H,13H2,1-4H3;3H2,1-2H3;1-2H3;1H4/b23-22+;;;
InChIKeyXODGORVYRLXXJN-DQUNTQLESA-N
XLogP7.63
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]propanamide
CID 134192634
(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 57173897
(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
CID 59075719
4-[[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl]benzoic acid
CID 137350178
N-[(2R)-4,4-dimethyl-3-oxo-1-phenylpentan-2-yl]pentanamide
CID 159234420
(2S)-2-amino-3-[4-hydroxy-3-[[4-(trimethylazaniumyl)phenyl]diazenyl]phenyl]propanoate;hydrochloride
CID 138399379
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-(methylamino)-3-(3-phenylphenyl)propanoic acid
CID 59021845
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
2-[[4-[[5-[(2S)-2-[(2-aminoacetyl)amino]-2-carboxyethyl]-2-hydroxyphenyl]diazenyl]phenoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 174295811
1-[4-[(5-hexyl-2-hydroxyphenyl)diazenyl]phenyl]ethanone
CID 147004042
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane?
The IUPAC name of ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane (CID 167695268) is ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane.
What is the SMILES notation for ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane?
The canonical SMILES for ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane is C.CC.CCC.CNC(Cc1ccc(O)c(/N=N/c2ccccc2)c1)C(=O)C(C)(C)C.
What is the InChIKey of ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane?
The InChIKey is XODGORVYRLXXJN-DQUNTQLESA-N. The full InChI is InChI=1S/C20H25N3O2.C3H8.C2H6.CH4/c1-20(2,3)19(25)17(21-4)13-14-10-11-18(24)16(12-14)23-22-15-8-6-5-7-9-15;1-3-2;1-2;/h5-12,17,21,24H,13H2,1-4H3;3H2,1-2H3;1-2H3;1H4/b23-22+;;;.
What are the key properties of ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane?
ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane has a molecular weight of 429.65 g/mol, XLogP of 7.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-hydroxy-3-phenyldiazenylphenyl)-4,4-dimethyl-2-(methylamino)pentan-3-one;methane;propane is sourced from PubChem (CID 167695268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).