(5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one

C22H25NO3 — CID 7091940

IUPAC(5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one
SMILESCCc1ccc(NC2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C22H25NO3/c1-4-15-5-8-18(9-6-15)23-19-11-17(12-20(24)14-19)16-7-10-21(25-2)22(13-16)26-3/h5-10,13-14,17,23H,4,11-12H2,1-3H3/t17-/m1/s1
InChIKeyLSUMEPOWVFYOCV-QGZVFWFLSA-N
MW351.45 g/mol
LogP4.71
Rot. Bonds6

About (5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one

(5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one (PubChem CID 7091940) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one
PubChem CID7091940
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one
SMILESCCc1ccc(NC2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C22H25NO3/c1-4-15-5-8-18(9-6-15)23-19-11-17(12-20(24)14-19)16-7-10-21(25-2)22(13-16)26-3/h5-10,13-14,17,23H,4,11-12H2,1-3H3/t17-/m1/s1
InChIKeyLSUMEPOWVFYOCV-QGZVFWFLSA-N
XLogP4.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.71
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
(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 1417385
(5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 29179713
(4S,7R)-7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413169
7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17312582
3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 3538320
4-(3,4-dimethoxyphenyl)-7-(4-ethylphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 17062787
7-(3,4-dimethoxyphenyl)-4-(4-ethylphenyl)-2-methyl-N-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 17379964
3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one
CID 130377738
(5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 820873
N-[(3,4-dimethoxyphenyl)methyl]-5-(4-ethylanilino)pyridine-3-carboxamide
CID 109237906
N-[(4-cyclopropylphenyl)methyl]-3,4-dimethoxyaniline
CID 79969085

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one?
The IUPAC name of (5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one (CID 7091940) is (5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one?
The canonical SMILES for (5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one is CCc1ccc(NC2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)cc1.
What is the InChIKey of (5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one?
The InChIKey is LSUMEPOWVFYOCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25NO3/c1-4-15-5-8-18(9-6-15)23-19-11-17(12-20(24)14-19)16-7-10-21(25-2)22(13-16)26-3/h5-10,13-14,17,23H,4,11-12H2,1-3H3/t17-/m1/s1.
What are the key properties of (5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one?
(5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one has a molecular weight of 351.45 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one is sourced from PubChem (CID 7091940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).