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

C18H24N2O3 — CID 146459438

IUPAC2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccccc1C1CC(=O)C(/C=N/CCN(C)C)=C(O)C1
InChIInChI=1S/C18H24N2O3/c1-20(2)9-8-19-12-15-16(21)10-13(11-17(15)22)14-6-4-5-7-18(14)23-3/h4-7,12-13,21H,8-11H2,1-3H3/b19-12+
InChIKeyHYGXBPAHWIPZOM-XDHOZWIPSA-N
MW316.40 g/mol
LogP2.59
Rot. Bonds6

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

2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 146459438) 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-(2-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID146459438
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccccc1C1CC(=O)C(/C=N/CCN(C)C)=C(O)C1
InChIInChI=1S/C18H24N2O3/c1-20(2)9-8-19-12-15-16(21)10-13(11-17(15)22)14-6-4-5-7-18(14)23-3/h4-7,12-13,21H,8-11H2,1-3H3/b19-12+
InChIKeyHYGXBPAHWIPZOM-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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Related Compounds

2-{[(3-Hydroxypropyl)amino]methylidene}-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135435552
2-(Isobutylamino-methylene)-5-(4-methoxy-phenyl)-cyclohexane-1,3-dione
CID 135481536
2-{[(2-Hydroxyethyl)amino]methylidene}-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135486333
5-(4-Methoxyphenyl)-2-({[2-(morpholin-4-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
CID 135435901
5-(4-Methoxyphenyl)-2-({[2-(4-propanoylpiperazin-1-yl)ethyl]amino}methylidene)cyclohexane-1,3-dione
CID 135503982
5-(4-Methoxyphenyl)-2-[(2-piperazin-1-ylethylamino)methylidene]cyclohexane-1,3-dione
CID 135426194
2-({[2-(4-Acetylpiperazin-1-yl)ethyl]amino}methylidene)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135408425
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 146459656
2-[(Cyclopentylamino)methylidene]-5-(4-methoxyphenyl)cyclohexane-1,3-dione
CID 135403479
2-[2-(Dimethylamino)ethyliminomethyl]-3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 177380416
5-(2,3-Difluoro-4-methoxyphenyl)-2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 146459422
3-Hydroxy-2-[2-(4-methylpiperazin-1-yl)ethyliminomethyl]-5-[4-(trifluoromethoxy)phenyl]cyclohex-2-en-1-one
CID 162615565

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one (CID 146459438) is 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one is COc1ccccc1C1CC(=O)C(/C=N/CCN(C)C)=C(O)C1.
What is the InChIKey of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is HYGXBPAHWIPZOM-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-20(2)9-8-19-12-15-16(21)10-13(11-17(15)22)14-6-4-5-7-18(14)23-3/h4-7,12-13,21H,8-11H2,1-3H3/b19-12+.
What are the key properties of 2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-methoxyphenyl)cyclohex-2-en-1-one?
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxy-5-(2-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-(2-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 146459438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).