5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one

C17H20Cl2N2O2 — CID 146459550

IUPAC5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCN(C)CC/N=C/C1=C(O)CC(c2ccc(Cl)cc2Cl)CC1=O
InChIInChI=1S/C17H20Cl2N2O2/c1-21(2)6-5-20-10-14-16(22)7-11(8-17(14)23)13-4-3-12(18)9-15(13)19/h3-4,9-11,22H,5-8H2,1-2H3/b20-10+
InChIKeyCKBHJVXZUOTUKL-KEBDBYFISA-N
MW355.27 g/mol
LogP3.88
Rot. Bonds5

About 5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one

5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 146459550) has the molecular formula C17H20Cl2N2O2 and a molecular weight of 355.27 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID146459550
Molecular FormulaC17H20Cl2N2O2
Molecular Weight355.27 g/mol
Exact Mass354.09
IUPAC Name5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCN(C)CC/N=C/C1=C(O)CC(c2ccc(Cl)cc2Cl)CC1=O
InChIInChI=1S/C17H20Cl2N2O2/c1-21(2)6-5-20-10-14-16(22)7-11(8-17(14)23)13-4-3-12(18)9-15(13)19/h3-4,9-11,22H,5-8H2,1-2H3/b20-10+
InChIKeyCKBHJVXZUOTUKL-KEBDBYFISA-N
XLogP3.88
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 53.88
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 5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one (CID 146459550) is 5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one is CN(C)CC/N=C/C1=C(O)CC(c2ccc(Cl)cc2Cl)CC1=O.
What is the InChIKey of 5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is CKBHJVXZUOTUKL-KEBDBYFISA-N. The full InChI is InChI=1S/C17H20Cl2N2O2/c1-21(2)6-5-20-10-14-16(22)7-11(8-17(14)23)13-4-3-12(18)9-15(13)19/h3-4,9-11,22H,5-8H2,1-2H3/b20-10+.
What are the key properties of 5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 355.27 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 146459550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).