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

C16H20N2O2 — CID 146459491

IUPAC3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
SMILESCNCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C16H20N2O2/c1-17-7-8-18-11-14-15(19)9-13(10-16(14)20)12-5-3-2-4-6-12/h2-6,11,13,17,19H,7-10H2,1H3/b18-11+
InChIKeyWZKJPTUVDCQQGU-WOJGMQOQSA-N
MW272.35 g/mol
LogP2.24
Rot. Bonds5

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

3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 146459491) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
PubChem CID146459491
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one
SMILESCNCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C16H20N2O2/c1-17-7-8-18-11-14-15(19)9-13(10-16(14)20)12-5-3-2-4-6-12/h2-6,11,13,17,19H,7-10H2,1H3/b18-11+
InChIKeyWZKJPTUVDCQQGU-WOJGMQOQSA-N
XLogP2.24
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one (CID 146459491) is 3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one is CNCC/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is WZKJPTUVDCQQGU-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-17-7-8-18-11-14-15(19)9-13(10-16(14)20)12-5-3-2-4-6-12/h2-6,11,13,17,19H,7-10H2,1H3/b18-11+.
What are the key properties of 3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 272.35 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(methylamino)ethyliminomethyl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 146459491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).