(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one

C21H21NO4 — CID 7430163

IUPAC(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C/C(=N\Cc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C21H21NO4/c1-24-19-5-3-15(4-6-19)16-9-17(11-18(23)10-16)22-12-14-2-7-20-21(8-14)26-13-25-20/h2-8,16H,9-13H2,1H3/b22-17-/t16-/m0/s1
InChIKeyMXHFXIYUIVAWJF-UDWOFDDZSA-N
MW351.40 g/mol
LogP3.90
Rot. Bonds4

About (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one

(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one (PubChem CID 7430163) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one
PubChem CID7430163
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C/C(=N\Cc3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C21H21NO4/c1-24-19-5-3-15(4-6-19)16-9-17(11-18(23)10-16)22-12-14-2-7-20-21(8-14)26-13-25-20/h2-8,16H,9-13H2,1H3/b22-17-/t16-/m0/s1
InChIKeyMXHFXIYUIVAWJF-UDWOFDDZSA-N
XLogP3.90
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one
CID 6935787
5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole
CID 20709986
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methoxyphenyl)-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
CID 135809960
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
(3S)-3-(4-methoxyphenyl)-5-[2-(2-methyl-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 7304141
3-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 34475013
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]propanamide
CID 109022582
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116222
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116226
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]acetamide
CID 40810312

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one?
The IUPAC name of (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one (CID 7430163) is (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one?
The canonical SMILES for (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one is COc1ccc([C@@H]2CC(=O)C/C(=N\Cc3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one?
The InChIKey is MXHFXIYUIVAWJF-UDWOFDDZSA-N. The full InChI is InChI=1S/C21H21NO4/c1-24-19-5-3-15(4-6-19)16-9-17(11-18(23)10-16)22-12-14-2-7-20-21(8-14)26-13-25-20/h2-8,16H,9-13H2,1H3/b22-17-/t16-/m0/s1.
What are the key properties of (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one?
(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one has a molecular weight of 351.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 7430163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).