4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline

C26H22N2O4-2 — CID 163495592

IUPAC4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline
SMILESCc1ccc(N([O-])Oc2ccc(-c3ccc(ON([O-])c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22N2O4/c1-19-3-11-23(12-4-19)27(29)31-25-15-7-21(8-16-25)22-9-17-26(18-10-22)32-28(30)24-13-5-20(2)6-14-24/h3-18H,1-2H3/q-2
InChIKeyVWRFJQNGCWUWBI-UHFFFAOYSA-N
MW426.47 g/mol
LogP6.57
Rot. Bonds7

About 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline

4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline (PubChem CID 163495592) has the molecular formula C26H22N2O4-2 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline.

Molecular Properties

Compound Name4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline
PubChem CID163495592
Molecular FormulaC26H22N2O4-2
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline
SMILESCc1ccc(N([O-])Oc2ccc(-c3ccc(ON([O-])c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C26H22N2O4/c1-19-3-11-23(12-4-19)27(29)31-25-15-7-21(8-16-25)22-9-17-26(18-10-22)32-28(30)24-13-5-20(2)6-14-24/h3-18H,1-2H3/q-2
InChIKeyVWRFJQNGCWUWBI-UHFFFAOYSA-N
XLogP6.57
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methylidyne-[2-[4-[(4-methylphenoxy)-oxidoamino]phenoxy]propan-2-yl]azanium
CID 163648047
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenoxy]phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 54118518
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
1-N-methyl-4-N-[4-[4-[4-(4-methylphenoxy)-N-oxidoanilino]phenoxy]phenyl]-1-N,4-N-dioxidobenzene-1,4-diamine
CID 163787963
4-N-[4-[4-(N,4-dimethylanilino)-N-methylanilino]phenyl]-1-N,4-N-dimethyl-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 90265189
N-(4-methylphenoxy)methanamine
CID 117126752
methane;1-methoxy-4-(4-methylphenyl)benzene
CID 159881054
N-methyl-N-[4-(4-methylphenyl)phenyl]-4-phenylaniline
CID 143685330
N-[4-[3,5-bis[4-(N-(4-ethoxyphenyl)-4-methylanilino)phenyl]phenyl]phenyl]-N-(4-ethoxyphenyl)-4-methylaniline
CID 18716616
2,3,4,5,6-pentamethyl-N-(4-methylphenyl)-N-[4-[4-(2,3,4,5,6-pentamethyl-N-(2,3,4,5,6-pentamethylphenyl)anilino)phenyl]phenyl]aniline;2,3,4,5,6-pentamethyl-N-(4-methylphenyl)-N-(2,3,4,5,6-pentamethylphenyl)aniline
CID 158948149
N-(4-chlorophenyl)-N-methyl-4-(4-methylphenyl)aniline
CID 23597856

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline?
The IUPAC name of 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline (CID 163495592) is 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline.
What is the SMILES notation for 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline?
The canonical SMILES for 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline is Cc1ccc(N([O-])Oc2ccc(-c3ccc(ON([O-])c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline?
The InChIKey is VWRFJQNGCWUWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-19-3-11-23(12-4-19)27(29)31-25-15-7-21(8-16-25)22-9-17-26(18-10-22)32-28(30)24-13-5-20(2)6-14-24/h3-18H,1-2H3/q-2.
What are the key properties of 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline?
4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline has a molecular weight of 426.47 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[4-(4-methyl-N-oxidoanilino)oxyphenyl]phenoxy]-N-oxidoaniline is sourced from PubChem (CID 163495592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).