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

C17H19Cl3N2O2 — CID 146459628

IUPAC2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one
SMILESCN(C)CC/N=C/C1=C(O)CC(c2cc(Cl)cc(Cl)c2Cl)CC1=O
InChIInChI=1S/C17H19Cl3N2O2/c1-22(2)4-3-21-9-13-15(23)5-10(6-16(13)24)12-7-11(18)8-14(19)17(12)20/h7-10,23H,3-6H2,1-2H3/b21-9+
InChIKeySSSWVFLNIRDZKL-ZVBGSRNCSA-N
MW389.71 g/mol
LogP4.54
Rot. Bonds5

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

2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one (PubChem CID 146459628) has the molecular formula C17H19Cl3N2O2 and a molecular weight of 389.71 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one
PubChem CID146459628
Molecular FormulaC17H19Cl3N2O2
Molecular Weight389.71 g/mol
Exact Mass388.05
IUPAC Name2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one
SMILESCN(C)CC/N=C/C1=C(O)CC(c2cc(Cl)cc(Cl)c2Cl)CC1=O
InChIInChI=1S/C17H19Cl3N2O2/c1-22(2)4-3-21-9-13-15(23)5-10(6-16(13)24)12-7-11(18)8-14(19)17(12)20/h7-10,23H,3-6H2,1-2H3/b21-9+
InChIKeySSSWVFLNIRDZKL-ZVBGSRNCSA-N
XLogP4.54
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.71
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one (CID 146459628) is 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one is CN(C)CC/N=C/C1=C(O)CC(c2cc(Cl)cc(Cl)c2Cl)CC1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one?
The InChIKey is SSSWVFLNIRDZKL-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H19Cl3N2O2/c1-22(2)4-3-21-9-13-15(23)5-10(6-16(13)24)12-7-11(18)8-14(19)17(12)20/h7-10,23H,3-6H2,1-2H3/b21-9+.
What are the key properties of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one?
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one has a molecular weight of 389.71 g/mol, XLogP of 4.54, 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-(2,3,5-trichlorophenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 146459628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).