3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one

C22H24N2O2 — CID 828114

IUPAC3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(/C=N\c2ccccc2NC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C22H24N2O2/c1-22(2)13-17(12-18(25)14-22)24-21-7-5-4-6-20(21)23-15-16-8-10-19(26-3)11-9-16/h4-12,15,24H,13-14H2,1-3H3/b23-15-
InChIKeyZUKQUTBTLYENAM-HAHDFKILSA-N
MW348.45 g/mol
LogP5.13
Rot. Bonds5

About 3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one

3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 828114) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID828114
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1ccc(/C=N\c2ccccc2NC2=CC(=O)CC(C)(C)C2)cc1
InChIInChI=1S/C22H24N2O2/c1-22(2)13-17(12-18(25)14-22)24-21-7-5-4-6-20(21)23-15-16-8-10-19(26-3)11-9-16/h4-12,15,24H,13-14H2,1-3H3/b23-15-
InChIKeyZUKQUTBTLYENAM-HAHDFKILSA-N
XLogP5.13
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.45
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one
CID 21205174
3-(2-methoxyanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 749378
N,N'-bis[2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]phenyl]oxamide
CID 135034164
1-(4-methoxyphenyl)-N-[2-[2-[2-[(4-methoxyphenyl)methylideneamino]phenyl]ethyl]phenyl]methanimine
CID 71317432
3-(4-anilinoanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 895503
N-(4-methoxyphenyl)-2-nitrosoaniline
CID 154665125
3-[2-amino-4-(2-methoxyphenyl)sulfanylanilino]-5,5-dimethylcyclohex-2-en-1-one
CID 11089930
N-(3-chloro-2-methylphenyl)-1-(4-methoxyphenyl)methanimine
CID 780574
N'-(5,5-dimethyl-3-oxocyclohexen-1-yl)-2-(4-methoxyphenyl)acetohydrazide
CID 3859114
N-(2-benzylsulfanylphenyl)-1-(4-methoxyphenyl)methanimine
CID 15326220
3-(2-iodo-4-methoxy-6-nitroanilino)-5,5-dimethylcyclohex-2-en-1-one
CID 135051591
N-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 5201061

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one (CID 828114) is 3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one is COc1ccc(/C=N\c2ccccc2NC2=CC(=O)CC(C)(C)C2)cc1.
What is the InChIKey of 3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ZUKQUTBTLYENAM-HAHDFKILSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-22(2)13-17(12-18(25)14-22)24-21-7-5-4-6-20(21)23-15-16-8-10-19(26-3)11-9-16/h4-12,15,24H,13-14H2,1-3H3/b23-15-.
What are the key properties of 3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one?
3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 348.45 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-methoxyphenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 828114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).