2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one

C17H21NO4 — CID 135438922

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(CC/N=C/C2=C(O)CCCC2=O)cc1OC
InChIInChI=1S/C17H21NO4/c1-21-16-7-6-12(10-17(16)22-2)8-9-18-11-13-14(19)4-3-5-15(13)20/h6-7,10-11,19H,3-5,8-9H2,1-2H3/b18-11+
InChIKeyQBQPQUBCYQZNOF-WOJGMQOQSA-N
MW303.36 g/mol
LogP2.88
Rot. Bonds6

About 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one

2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 135438922) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID135438922
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCOc1ccc(CC/N=C/C2=C(O)CCCC2=O)cc1OC
InChIInChI=1S/C17H21NO4/c1-21-16-7-6-12(10-17(16)22-2)8-9-18-11-13-14(19)4-3-5-15(13)20/h6-7,10-11,19H,3-5,8-9H2,1-2H3/b18-11+
InChIKeyQBQPQUBCYQZNOF-WOJGMQOQSA-N
XLogP2.88
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.88
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

Cambridge id 5542969
CID 135455184
4-[(E)-{[2-(3,4-dimethoxyphenyl)ethyl]imino}methyl]phenol
CID 1809906
Phenol, 2-[[[2-(3,4-dimethoxyphenyl)ethyl]imino]methyl]-
CID 2245956
2-{[(3-Hydroxypropyl)amino]methylidene}-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135435552
2-(Isobutylamino-methylene)-5-(4-methoxy-phenyl)-cyclohexane-1,3-dione
CID 135481536
2-{[(2-Hydroxyethyl)amino]methylidene}-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135486333
2-Methoxy-4-{[(2-phenylethyl)imino]methyl}phenol
CID 2179775
5-(3,4-Dimethoxyphenyl)-2-[(2-hydroxyethylamino)methylidene]cyclohexane-1,3-dione
CID 135408450
2-{2-(3,4-Diethoxyphenyl)-1-[(2-phenylethyl)amino]ethylidene}-5,5-dimethylcyclohexane-1,3-dione
CID 135423154
Methyl 3-butyryl-4-((3,4-dimethoxyphenethyl)amino)-6,6-dimethyl-2-oxocyclohex-3-enecarboxylate
CID 135423512
2-{[(1,3-Benzodioxol-5-ylmethyl)amino]methylene}-5,5-dimethyl-1,3-cyclohexanedione
CID 135423548
2-({[2-(4-Methoxyphenyl)ethyl]amino}methylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135446659

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one (CID 135438922) is 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one is COc1ccc(CC/N=C/C2=C(O)CCCC2=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is QBQPQUBCYQZNOF-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-16-7-6-12(10-17(16)22-2)8-9-18-11-13-14(19)4-3-5-15(13)20/h6-7,10-11,19H,3-5,8-9H2,1-2H3/b18-11+.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 303.36 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 135438922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).