4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde

C22H23NO2 — CID 90738218

IUPAC4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde
SMILESCc1ccc(N(C2=CCC(C=O)C=C2)C2=CCC(C=O)C=C2)cc1C
InChIInChI=1S/C22H23NO2/c1-16-3-8-22(13-17(16)2)23(20-9-4-18(14-24)5-10-20)21-11-6-19(15-25)7-12-21/h3-4,6,8-15,18-19H,5,7H2,1-2H3
InChIKeyRUPCLQGIBZIYLF-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.43
Rot. Bonds5

About 4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde

4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 90738218) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde
PubChem CID90738218
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde
SMILESCc1ccc(N(C2=CCC(C=O)C=C2)C2=CCC(C=O)C=C2)cc1C
InChIInChI=1S/C22H23NO2/c1-16-3-8-22(13-17(16)2)23(20-9-4-18(14-24)5-10-20)21-11-6-19(15-25)7-12-21/h3-4,6,8-15,18-19H,5,7H2,1-2H3
InChIKeyRUPCLQGIBZIYLF-UHFFFAOYSA-N
XLogP4.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dimethylphenyl)-3,4-dimethyl-N-(4-methylphenyl)aniline;ethane
CID 143481987
N,N,3,4-tetramethylaniline
CID 12595466
9,9-dimethyl-N,N-diphenyl-7-[(E)-2-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]ethenyl]fluoren-2-amine
CID 129095683
N-[4-[2-[4-(N-(3,4-dimethylphenyl)-4-methylanilino)phenyl]ethenyl]phenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline
CID 123191031
N,N-bis(4-tert-butylphenyl)-3,4-dimethylaniline
CID 22630576
[4-(N-[4-(hydroxymethylidene)cyclohexa-2,5-dien-1-yl]-3,4-dimethylanilino)cyclohexa-2,5-dien-1-ylidene]methanol
CID 67245987
1-N,4-N-bis(3,4-dimethylphenyl)-1-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59470459
N-[4-[4-[4-(N-(3,4-dimethylphenyl)anilino)phenyl]phenyl]phenyl]-3,4-dimethyl-N-phenylaniline
CID 137434908
N-(3,4-dimethylphenyl)-N-[4-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)-3-methylphenyl]-2-methylphenyl]-3,4-dimethylaniline
CID 18381200
N-(3,4-dimethylphenyl)-N-[4-[1-[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]cyclopentyl]phenyl]-3,4-dimethylaniline
CID 59575404
[4-(N-(3,4-dimethylphenyl)-3,4-dimethylanilino)phenyl]methanol
CID 54528653
N-(3,4-dimethylphenyl)-N-methylnitrous amide
CID 122378533

Frequently Asked Questions

What is the IUPAC name of 4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde (CID 90738218) is 4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde is Cc1ccc(N(C2=CCC(C=O)C=C2)C2=CCC(C=O)C=C2)cc1C.
What is the InChIKey of 4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is RUPCLQGIBZIYLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-16-3-8-22(13-17(16)2)23(20-9-4-18(14-24)5-10-20)21-11-6-19(15-25)7-12-21/h3-4,6,8-15,18-19H,5,7H2,1-2H3.
What are the key properties of 4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde?
4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 333.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(4-formylcyclohexa-1,5-dien-1-yl)-3,4-dimethylanilino)cyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 90738218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).