(3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one

C19H23N3O3 — CID 7342683

IUPAC(3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one
SMILESCOc1ccc([C@H]2CC(=O)C/C(=N\CCc3cnc[nH]3)C2)cc1OC
InChIInChI=1S/C19H23N3O3/c1-24-18-4-3-13(9-19(18)25-2)14-7-16(10-17(23)8-14)21-6-5-15-11-20-12-22-15/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,20,22)/b21-16-/t14-/m1/s1
InChIKeyXIAQEFNKHJADLS-VDVBZYJVSA-N
MW341.41 g/mol
LogP2.95
Rot. Bonds6

About (3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one

(3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one (PubChem CID 7342683) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one.

Molecular Properties

Compound Name(3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one
PubChem CID7342683
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one
SMILESCOc1ccc([C@H]2CC(=O)C/C(=N\CCc3cnc[nH]3)C2)cc1OC
InChIInChI=1S/C19H23N3O3/c1-24-18-4-3-13(9-19(18)25-2)14-7-16(10-17(23)8-14)21-6-5-15-11-20-12-22-15/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,20,22)/b21-16-/t14-/m1/s1
InChIKeyXIAQEFNKHJADLS-VDVBZYJVSA-N
XLogP2.95
TPSA76.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one
CID 7120495
(3S)-3-(4-methoxyphenyl)-5-[2-(2-methyl-1H-indol-3-yl)ethylimino]cyclohexan-1-one
CID 7304141
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-5-oxomorpholine-2-carboxamide
CID 134699254
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
1-(3,4-dimethoxyphenyl)-N-(1H-imidazol-5-ylmethyl)ethanamine
CID 55109973
3-(3,4-dimethoxyphenyl)azetidine
CID 75355862
(5S)-3-[2-(dimethylamino)ethylimino]-5-phenylcyclohexan-1-one
CID 7305505
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7370063
5-(3,4-dimethoxyphenyl)pyrazolidin-3-one
CID 22046088
(4S)-4-(3-ethoxy-4-methoxyphenyl)pyrrolidin-2-one
CID 53237458
4-[3-(2-chloroethoxy)-4-methoxyphenyl]pyrrolidin-2-one
CID 23345044
3-(1H-imidazol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110697885

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one?
The IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one (CID 7342683) is (3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one.
What is the SMILES notation for (3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one?
The canonical SMILES for (3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one is COc1ccc([C@H]2CC(=O)C/C(=N\CCc3cnc[nH]3)C2)cc1OC.
What is the InChIKey of (3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one?
The InChIKey is XIAQEFNKHJADLS-VDVBZYJVSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-24-18-4-3-13(9-19(18)25-2)14-7-16(10-17(23)8-14)21-6-5-15-11-20-12-22-15/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,20,22)/b21-16-/t14-/m1/s1.
What are the key properties of (3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one?
(3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one has a molecular weight of 341.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one is sourced from PubChem (CID 7342683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).