5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione

C21H29N2O4+ — CID 7030765

IUPAC5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCC[NH+]3CCOCC3)C(=O)C2)cc1
InChIInChI=1S/C21H28N2O4/c1-26-18-5-3-16(4-6-18)17-13-20(24)19(21(25)14-17)15-22-7-2-8-23-9-11-27-12-10-23/h3-6,15,17,19H,2,7-14H2,1H3/p+1/b22-15+
InChIKeyLTCFJCUNUNPFMB-PXLXIMEGSA-O
MW373.47 g/mol
LogP0.70
Rot. Bonds7

About 5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione

5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione (PubChem CID 7030765) has the molecular formula C21H29N2O4+ and a molecular weight of 373.47 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione
PubChem CID7030765
Molecular FormulaC21H29N2O4+
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Name5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione
SMILESCOc1ccc(C2CC(=O)C(/C=N/CCC[NH+]3CCOCC3)C(=O)C2)cc1
InChIInChI=1S/C21H28N2O4/c1-26-18-5-3-16(4-6-18)17-13-20(24)19(21(25)14-17)15-22-7-2-8-23-9-11-27-12-10-23/h3-6,15,17,19H,2,7-14H2,1H3/p+1/b22-15+
InChIKeyLTCFJCUNUNPFMB-PXLXIMEGSA-O
XLogP0.70
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione (CID 7030765) is 5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione is COc1ccc(C2CC(=O)C(/C=N/CCC[NH+]3CCOCC3)C(=O)C2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione?
The InChIKey is LTCFJCUNUNPFMB-PXLXIMEGSA-O. The full InChI is InChI=1S/C21H28N2O4/c1-26-18-5-3-16(4-6-18)17-13-20(24)19(21(25)14-17)15-22-7-2-8-23-9-11-27-12-10-23/h3-6,15,17,19H,2,7-14H2,1H3/p+1/b22-15+.
What are the key properties of 5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione?
5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione has a molecular weight of 373.47 g/mol, XLogP of 0.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 7030765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).