5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one

C17H21ClN2O2 — CID 146459517

IUPAC5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCN(C)CC/N=C/C1=C(O)CC(c2ccccc2Cl)CC1=O
InChIInChI=1S/C17H21ClN2O2/c1-20(2)8-7-19-11-14-16(21)9-12(10-17(14)22)13-5-3-4-6-15(13)18/h3-6,11-12,21H,7-10H2,1-2H3/b19-11+
InChIKeyIAJLTENRPWXECO-YBFXNURJSA-N
MW320.82 g/mol
LogP3.23
Rot. Bonds5

About 5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one

5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 146459517) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID146459517
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCN(C)CC/N=C/C1=C(O)CC(c2ccccc2Cl)CC1=O
InChIInChI=1S/C17H21ClN2O2/c1-20(2)8-7-19-11-14-16(21)9-12(10-17(14)22)13-5-3-4-6-15(13)18/h3-6,11-12,21H,7-10H2,1-2H3/b19-11+
InChIKeyIAJLTENRPWXECO-YBFXNURJSA-N
XLogP3.23
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 53.23
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-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one (CID 146459517) is 5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one is CN(C)CC/N=C/C1=C(O)CC(c2ccccc2Cl)CC1=O.
What is the InChIKey of 5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is IAJLTENRPWXECO-YBFXNURJSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-20(2)8-7-19-11-14-16(21)9-12(10-17(14)22)13-5-3-4-6-15(13)18/h3-6,11-12,21H,7-10H2,1-2H3/b19-11+.
What are the key properties of 5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one?
5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 320.82 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 146459517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).