(5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one

C23H27NO4 — CID 7120495

IUPAC(5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one
SMILESCOc1cccc([C@@H]2CC(=O)C/C(=N\CCc3ccc(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/h4-8,11,14,18H,9-10,12-13,15H2,1-3H3/b24-19-/t18-/m0/s1
InChIKeyUADGVAAGGUNJCT-LNUHTHKGSA-N
MW381.47 g/mol
LogP4.23
Rot. Bonds7

About (5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one

(5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one (PubChem CID 7120495) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is (5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one.

Molecular Properties

Compound Name(5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one
PubChem CID7120495
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name(5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one
SMILESCOc1cccc([C@@H]2CC(=O)C/C(=N\CCc3ccc(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/h4-8,11,14,18H,9-10,12-13,15H2,1-3H3/b24-19-/t18-/m0/s1
InChIKeyUADGVAAGGUNJCT-LNUHTHKGSA-N
XLogP4.23
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3,4-dimethoxyphenyl)-5-[2-(1H-imidazol-5-yl)ethylimino]cyclohexan-1-one
CID 7342683
3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 3538320
3-(3-methoxyphenyl)cycloheptan-1-one
CID 64505032
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7370063
5-(3-ethoxyphenyl)cyclohexane-1,3-dione
CID 17122310
(5S)-3-[2-(dimethylamino)ethylimino]-5-phenylcyclohexan-1-one
CID 7305505
1,2-dimethoxy-4-[2-[4-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870751
1,2-dimethoxy-4-[2-[3-[2-methoxy-5-[2-(3-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]benzene
CID 172870898
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid
CID 24834595
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135526338
1-methoxy-3-(3-methylidenecyclobutyl)benzene
CID 156818546
(4R,7R)-7-(3,4-dimethoxyphenyl)-4-(3-methoxyphenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7413591

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one?
The IUPAC name of (5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one (CID 7120495) is (5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one.
What is the SMILES notation for (5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one?
The canonical SMILES for (5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one is COc1cccc([C@@H]2CC(=O)C/C(=N\CCc3ccc(OC)c(OC)c3)C2)c1.
What is the InChIKey of (5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one?
The InChIKey is UADGVAAGGUNJCT-LNUHTHKGSA-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/h4-8,11,14,18H,9-10,12-13,15H2,1-3H3/b24-19-/t18-/m0/s1.
What are the key properties of (5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one?
(5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one has a molecular weight of 381.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one is sourced from PubChem (CID 7120495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).