4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one

C29H30N4O — CID 158388667

IUPAC4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one
SMILESCc1c(N)ccc(CC2=C/C(=N\c3ccc(N)c(C)c3C)C(Nc3ccccc3)=CC2=O)c1C
InChIInChI=1S/C29H30N4O/c1-17-18(2)24(30)11-10-21(17)14-22-15-27(33-26-13-12-25(31)19(3)20(26)4)28(16-29(22)34)32-23-8-6-5-7-9-23/h5-13,15-16,32H,14,30-31H2,1-4H3/b33-27+
InChIKeyPPLZWDUGKAFYFA-MUGXBBEHSA-N
MW450.59 g/mol
LogP5.90
Rot. Bonds5

About 4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one

4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one (PubChem CID 158388667) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is 4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one
PubChem CID158388667
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one
SMILESCc1c(N)ccc(CC2=C/C(=N\c3ccc(N)c(C)c3C)C(Nc3ccccc3)=CC2=O)c1C
InChIInChI=1S/C29H30N4O/c1-17-18(2)24(30)11-10-21(17)14-22-15-27(33-26-13-12-25(31)19(3)20(26)4)28(16-29(22)34)32-23-8-6-5-7-9-23/h5-13,15-16,32H,14,30-31H2,1-4H3/b33-27+
InChIKeyPPLZWDUGKAFYFA-MUGXBBEHSA-N
XLogP5.90
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one?
The IUPAC name of 4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one (CID 158388667) is 4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one is Cc1c(N)ccc(CC2=C/C(=N\c3ccc(N)c(C)c3C)C(Nc3ccccc3)=CC2=O)c1C.
What is the InChIKey of 4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one?
The InChIKey is PPLZWDUGKAFYFA-MUGXBBEHSA-N. The full InChI is InChI=1S/C29H30N4O/c1-17-18(2)24(30)11-10-21(17)14-22-15-27(33-26-13-12-25(31)19(3)20(26)4)28(16-29(22)34)32-23-8-6-5-7-9-23/h5-13,15-16,32H,14,30-31H2,1-4H3/b33-27+.
What are the key properties of 4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one?
4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one has a molecular weight of 450.59 g/mol, XLogP of 5.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,3-dimethylphenyl)imino-2-[(4-amino-2,3-dimethylphenyl)methyl]-5-anilinocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 158388667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).