3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one

C20H21NO3 — CID 3975103

IUPAC3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(OC)c(NC2=CC(=O)CC(c3ccccc3)C2)c1
InChIInChI=1S/C20H21NO3/c1-23-18-8-9-20(24-2)19(13-18)21-16-10-15(11-17(22)12-16)14-6-4-3-5-7-14/h3-9,12-13,15,21H,10-11H2,1-2H3
InChIKeyYFAXMDCMXLUFFG-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.15
Rot. Bonds5

About 3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one

3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one (PubChem CID 3975103) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one
PubChem CID3975103
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one
SMILESCOc1ccc(OC)c(NC2=CC(=O)CC(c3ccccc3)C2)c1
InChIInChI=1S/C20H21NO3/c1-23-18-8-9-20(24-2)19(13-18)21-16-10-15(11-17(22)12-16)14-6-4-3-5-7-14/h3-9,12-13,15,21H,10-11H2,1-2H3
InChIKeyYFAXMDCMXLUFFG-UHFFFAOYSA-N
XLogP4.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 1128179
5-(4-methoxyphenyl)-3-(2-phenylanilino)cyclohex-2-en-1-one
CID 3134430
(5R)-5-(4-methoxyphenyl)-3-(2-phenylanilino)cyclohex-2-en-1-one
CID 1128178
(5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 820873
(5R)-3-(2-phenoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 1022756
3-(2-phenoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 594957
(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 1417385
(5S)-3-(2,2-dimethylhydrazinyl)-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 718834
3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 3538320
(5S)-3-(cyclopropylamino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 800726
5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one
CID 168515485
3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one
CID 130377738

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one (CID 3975103) is 3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one is COc1ccc(OC)c(NC2=CC(=O)CC(c3ccccc3)C2)c1.
What is the InChIKey of 3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one?
The InChIKey is YFAXMDCMXLUFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-23-18-8-9-20(24-2)19(13-18)21-16-10-15(11-17(22)12-16)14-6-4-3-5-7-14/h3-9,12-13,15,21H,10-11H2,1-2H3.
What are the key properties of 3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one?
3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one has a molecular weight of 323.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 3975103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).