(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one

C23H26NO3+ — CID 6993742

IUPAC(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one
SMILESCC[NH+]1CC(=Cc2ccc(OC)cc2)C(=O)/C(=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C23H25NO3/c1-4-24-15-19(13-17-5-9-21(26-2)10-6-17)23(25)20(16-24)14-18-7-11-22(27-3)12-8-18/h5-14H,4,15-16H2,1-3H3/p+1/b19-13+,20-14?
InChIKeyVQUWAROOHKASSD-SHTSLDKLSA-O
MW364.47 g/mol
LogP2.66
Rot. Bonds5

About (3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one

(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one (PubChem CID 6993742) has the molecular formula C23H26NO3+ and a molecular weight of 364.47 g/mol. Its IUPAC name is (3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one.

Molecular Properties

Compound Name(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one
PubChem CID6993742
Molecular FormulaC23H26NO3+
Molecular Weight364.47 g/mol
Exact Mass364.19
IUPAC Name(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one
SMILESCC[NH+]1CC(=Cc2ccc(OC)cc2)C(=O)/C(=C/c2ccc(OC)cc2)C1
InChIInChI=1S/C23H25NO3/c1-4-24-15-19(13-17-5-9-21(26-2)10-6-17)23(25)20(16-24)14-18-7-11-22(27-3)12-8-18/h5-14H,4,15-16H2,1-3H3/p+1/b19-13+,20-14?
InChIKeyVQUWAROOHKASSD-SHTSLDKLSA-O
XLogP2.66
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3,5-bis[(4-ethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2382708
(3Z,5E)-3,5-bis[[4-(difluoromethoxy)phenyl]methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2415904
(3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one
CID 2393132
1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride
CID 73243048
N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
CID 2406838
(3Z,5E)-1-ethyl-3,5-bis[(3-hydroxyphenyl)methylidene]piperidin-1-ium-4-one
CID 8858585
ethyl 2-[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexylidene]acetate
CID 10873464
2-[(4-methoxyphenyl)methylidene]-5-methylidenecyclopentan-1-one
CID 67064867
(3Z,5E)-3,5-bis[(2,3-dimethoxyphenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2390435
(3Z,5E)-3,5-bis[(3-bromophenyl)methylidene]-1-ethylpiperidin-1-ium-4-one
CID 2375285
(3E,5E)-1-benzyl-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-1-ium-4-one
CID 2388260
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481

Frequently Asked Questions

What is the IUPAC name of (3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one?
The IUPAC name of (3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one (CID 6993742) is (3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one.
What is the SMILES notation for (3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one?
The canonical SMILES for (3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one is CC[NH+]1CC(=Cc2ccc(OC)cc2)C(=O)/C(=C/c2ccc(OC)cc2)C1.
What is the InChIKey of (3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one?
The InChIKey is VQUWAROOHKASSD-SHTSLDKLSA-O. The full InChI is InChI=1S/C23H25NO3/c1-4-24-15-19(13-17-5-9-21(26-2)10-6-17)23(25)20(16-24)14-18-7-11-22(27-3)12-8-18/h5-14H,4,15-16H2,1-3H3/p+1/b19-13+,20-14?.
What are the key properties of (3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one?
(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one has a molecular weight of 364.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one is sourced from PubChem (CID 6993742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).