2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C18H24N2O3 — CID 177380416

IUPAC2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN(C)C)=C(O)C2)cc1
InChIInChI=1S/C18H24N2O3/c1-20(2)9-8-19-12-16-17(21)10-14(11-18(16)22)13-4-6-15(23-3)7-5-13/h4-7,12,14,21H,8-11H2,1-3H3/b19-12+
InChIKeyBLTQOPOQYVCDCB-XDHOZWIPSA-N
MW316.40 g/mol
LogP2.59
Rot. Bonds6

About 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 177380416) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID177380416
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCN(C)C)=C(O)C2)cc1
InChIInChI=1S/C18H24N2O3/c1-20(2)9-8-19-12-16-17(21)10-14(11-18(16)22)13-4-6-15(23-3)7-5-13/h4-7,12,14,21H,8-11H2,1-3H3/b19-12+
InChIKeyBLTQOPOQYVCDCB-XDHOZWIPSA-N
XLogP2.59
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 177380416) is 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C(/C=N/CCN(C)C)=C(O)C2)cc1.
What is the InChIKey of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is BLTQOPOQYVCDCB-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-20(2)9-8-19-12-16-17(21)10-14(11-18(16)22)13-4-6-15(23-3)7-5-13/h4-7,12,14,21H,8-11H2,1-3H3/b19-12+.
What are the key properties of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 316.40 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 177380416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).