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

C17H22N2O2 — CID 146459603

IUPAC2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCN(C)CC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C17H22N2O2/c1-19(2)9-8-18-12-15-16(20)10-14(11-17(15)21)13-6-4-3-5-7-13/h3-7,12,14,20H,8-11H2,1-2H3/b18-12+
InChIKeyQGKWFSLGLPVOIQ-LDADJPATSA-N
MW286.38 g/mol
LogP2.58
Rot. Bonds5

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

2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 146459603) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID146459603
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCN(C)CC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C17H22N2O2/c1-19(2)9-8-18-12-15-16(20)10-14(11-17(15)21)13-6-4-3-5-7-13/h3-7,12,14,20H,8-11H2,1-2H3/b18-12+
InChIKeyQGKWFSLGLPVOIQ-LDADJPATSA-N
XLogP2.58
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.58
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-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 146459603) is 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one is CN(C)CC/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is QGKWFSLGLPVOIQ-LDADJPATSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-19(2)9-8-18-12-15-16(20)10-14(11-17(15)21)13-6-4-3-5-7-13/h3-7,12,14,20H,8-11H2,1-2H3/b18-12+.
What are the key properties of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 286.38 g/mol, XLogP of 2.58, 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-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 146459603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).