5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one

C27H27N5O — CID 158671985

IUPAC5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C(Cc2ccc(N)cc2)C(=O)C=C(Nc2ccc(N)c(C)c2)/C1=N/c1ccc(N)cc1
InChIInChI=1S/C27H27N5O/c1-16-13-22(11-12-24(16)30)31-25-15-26(33)23(14-18-3-5-19(28)6-4-18)17(2)27(25)32-21-9-7-20(29)8-10-21/h3-13,15,31H,14,28-30H2,1-2H3/b32-27+
InChIKeyOIHYIVSNAHQXNY-QVAGMWBUSA-N
MW437.55 g/mol
LogP4.95
Rot. Bonds5

About 5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one

5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one (PubChem CID 158671985) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one
PubChem CID158671985
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C(Cc2ccc(N)cc2)C(=O)C=C(Nc2ccc(N)c(C)c2)/C1=N/c1ccc(N)cc1
InChIInChI=1S/C27H27N5O/c1-16-13-22(11-12-24(16)30)31-25-15-26(33)23(14-18-3-5-19(28)6-4-18)17(2)27(25)32-21-9-7-20(29)8-10-21/h3-13,15,31H,14,28-30H2,1-2H3/b32-27+
InChIKeyOIHYIVSNAHQXNY-QVAGMWBUSA-N
XLogP4.95
TPSA119.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-ethylphenyl)-2-methylbenzene-1,4-diamine
CID 43436308
2-amino-5-(4-aminoanilino)-6-(4-aminophenyl)iminopyridin-3-one;2-aminopyridin-3-ol;azane;ethane;hydrogen peroxide;methane;2-methylbenzene-1,4-diamine;hydrate
CID 162114281
6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane
CID 161312064
4-N-(3-chloro-4-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43436245
4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline;azane
CID 155059275
4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline
CID 22920596
2-methyl-4-N-(4-methylsulfanylphenyl)benzene-1,4-diamine
CID 43436265
4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline
CID 22919944
5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine
CID 3020827
2,5-bis[4-(4-amino-3-methylphenyl)-2-methylanilino]cyclohexa-2,5-diene-1,4-dione
CID 130476113
4-[(4-aminophenyl)methyl]-5-methylpyrazol-3-one
CID 163548372
4-[(4-aminophenyl)methyl]benzene-1,2-diamine
CID 22022535

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one (CID 158671985) is 5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one is CC1=C(Cc2ccc(N)cc2)C(=O)C=C(Nc2ccc(N)c(C)c2)/C1=N/c1ccc(N)cc1.
What is the InChIKey of 5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one?
The InChIKey is OIHYIVSNAHQXNY-QVAGMWBUSA-N. The full InChI is InChI=1S/C27H27N5O/c1-16-13-22(11-12-24(16)30)31-25-15-26(33)23(14-18-3-5-19(28)6-4-18)17(2)27(25)32-21-9-7-20(29)8-10-21/h3-13,15,31H,14,28-30H2,1-2H3/b32-27+.
What are the key properties of 5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one?
5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one has a molecular weight of 437.55 g/mol, XLogP of 4.95, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-methylanilino)-4-(4-aminophenyl)imino-2-[(4-aminophenyl)methyl]-3-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 158671985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).