2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one

C18H24N2O2 — CID 177380415

IUPAC2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one
SMILESCc1cccc(C2CC(=O)C(/C=N/CCN(C)C)=C(O)C2)c1
InChIInChI=1S/C18H24N2O2/c1-13-5-4-6-14(9-13)15-10-17(21)16(18(22)11-15)12-19-7-8-20(2)3/h4-6,9,12,15,21H,7-8,10-11H2,1-3H3/b19-12+
InChIKeyJXZQSXXQYPPYKY-XDHOZWIPSA-N
MW300.40 g/mol
LogP2.89
Rot. Bonds5

About 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one

2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one (PubChem CID 177380415) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one
PubChem CID177380415
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one
SMILESCc1cccc(C2CC(=O)C(/C=N/CCN(C)C)=C(O)C2)c1
InChIInChI=1S/C18H24N2O2/c1-13-5-4-6-14(9-13)15-10-17(21)16(18(22)11-15)12-19-7-8-20(2)3/h4-6,9,12,15,21H,7-8,10-11H2,1-3H3/b19-12+
InChIKeyJXZQSXXQYPPYKY-XDHOZWIPSA-N
XLogP2.89
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one (CID 177380415) is 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one is Cc1cccc(C2CC(=O)C(/C=N/CCN(C)C)=C(O)C2)c1.
What is the InChIKey of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one?
The InChIKey is JXZQSXXQYPPYKY-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-13-5-4-6-14(9-13)15-10-17(21)16(18(22)11-15)12-19-7-8-20(2)3/h4-6,9,12,15,21H,7-8,10-11H2,1-3H3/b19-12+.
What are the key properties of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one?
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one has a molecular weight of 300.40 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 177380415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).