(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one

C20H22N2O3 — CID 1417385

IUPAC(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C=C(Nc3ccccc3N)C2)cc1OC
InChIInChI=1S/C20H22N2O3/c1-24-19-8-7-13(11-20(19)25-2)14-9-15(12-16(23)10-14)22-18-6-4-3-5-17(18)21/h3-8,11-12,14,22H,9-10,21H2,1-2H3/t14-/m0/s1
InChIKeyNBXFBUYOXCGLQI-AWEZNQCLSA-N
MW338.41 g/mol
LogP3.73
Rot. Bonds5

About (5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one

(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one (PubChem CID 1417385) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
PubChem CID1417385
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C=C(Nc3ccccc3N)C2)cc1OC
InChIInChI=1S/C20H22N2O3/c1-24-19-8-7-13(11-20(19)25-2)14-9-15(12-16(23)10-14)22-18-6-4-3-5-17(18)21/h3-8,11-12,14,22H,9-10,21H2,1-2H3/t14-/m0/s1
InChIKeyNBXFBUYOXCGLQI-AWEZNQCLSA-N
XLogP3.73
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-(2,3-dihydro-1H-inden-2-ylamino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one
CID 29179713
(5R)-5-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)cyclohex-2-en-1-one
CID 7091940
3-(2,5-dimethoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 3975103
(5S)-3-(3,4-dimethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 1128179
(5S)-3-(2-ethoxyanilino)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 820873
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
(5R)-3-(2-phenoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 1022756
3-(2-phenoxyanilino)-5-phenylcyclohex-2-en-1-one
CID 594957
3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 3538320
3-[(4-cyclopentyloxy-3-methoxyphenyl)methylamino]-5-phenylcyclohex-2-en-1-one
CID 130377738
5-phenyl-3-(2-pyrrolidin-1-ylanilino)cyclohex-2-en-1-one
CID 168515485

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one (CID 1417385) is (5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one is COc1ccc([C@@H]2CC(=O)C=C(Nc3ccccc3N)C2)cc1OC.
What is the InChIKey of (5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is NBXFBUYOXCGLQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-24-19-8-7-13(11-20(19)25-2)14-9-15(12-16(23)10-14)22-18-6-4-3-5-17(18)21/h3-8,11-12,14,22H,9-10,21H2,1-2H3/t14-/m0/s1.
What are the key properties of (5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one?
(5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 338.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2-aminoanilino)-5-(3,4-dimethoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 1417385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).