3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one

C23H27NO4 — CID 3538320

IUPAC3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1cccc(C2CC(=O)C=C(NCCc3ccc(OC)c(OC)c3)C2)c1
InChIInChI=1S/C23H27NO4/c1-26-21-6-4-5-17(14-21)18-12-19(15-20(25)13-18)24-10-9-16-7-8-22(27-2)23(11-16)28-3/h4-8,11,14-15,18,24H,9-10,12-13H2,1-3H3
InChIKeyRMNNNHMQGOFWKL-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.88
Rot. Bonds8

About 3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one

3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 3538320) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID3538320
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1cccc(C2CC(=O)C=C(NCCc3ccc(OC)c(OC)c3)C2)c1
InChIInChI=1S/C23H27NO4/c1-26-21-6-4-5-17(14-21)18-12-19(15-20(25)13-18)24-10-9-16-7-8-22(27-2)23(11-16)28-3/h4-8,11,14-15,18,24H,9-10,12-13H2,1-3H3
InChIKeyRMNNNHMQGOFWKL-UHFFFAOYSA-N
XLogP3.88
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-3-(2,2-dimethylhydrazinyl)-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 718834
(5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one
CID 7120495
(5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one
CID 7091940
(5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 1128179
3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate
CID 170922658
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 108891449
(5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 29179713
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(3-methoxyphenyl)ethyl]oxamide
CID 108985428
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544271
(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 1417385
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-methoxyphenyl)pyrazin-2-one
CID 20941622
2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895133

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one (CID 3538320) is 3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one is COc1cccc(C2CC(=O)C=C(NCCc3ccc(OC)c(OC)c3)C2)c1.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is RMNNNHMQGOFWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-26-21-6-4-5-17(14-21)18-12-19(15-20(25)13-18)24-10-9-16-7-8-22(27-2)23(11-16)28-3/h4-8,11,14-15,18,24H,9-10,12-13H2,1-3H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one?
3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 381.47 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 3538320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).