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

C23H26ClNO3 — CID 73243048

IUPAC1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride
SMILESCCN1CC(=Cc2ccc(OC)cc2)C(=O)C(=Cc2ccc(OC)cc2)C1.Cl
InChIInChI=1S/C23H25NO3.ClH/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;1H
InChIKeyBNCCLTDZHILSJA-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.50
Rot. Bonds5

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

1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride (PubChem CID 73243048) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is 1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride.

Molecular Properties

Compound Name1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride
PubChem CID73243048
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride
SMILESCCN1CC(=Cc2ccc(OC)cc2)C(=O)C(=Cc2ccc(OC)cc2)C1.Cl
InChIInChI=1S/C23H25NO3.ClH/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;1H
InChIKeyBNCCLTDZHILSJA-UHFFFAOYSA-N
XLogP4.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-4-one
CID 2382709
(3Z,5Z)-1-benzyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 6966481
(3Z,5Z)-3,5-bis[(3,4-dimethoxyphenyl)methylidene]-1-ethylpiperidin-4-one
CID 92899824
(3E)-1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-1-ium-4-one
CID 6993742
(3E,5E)-1-[3-(dimethylamino)propanoyl]-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one
CID 139378323
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoic acid
CID 92525093
3-[(4E)-4-[(4-methoxyphenyl)methylidene]-2,3-dioxopyrrolidin-1-yl]propanoate
CID 6994913
(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
CID 86581647
[(3E,5E)-3,5-bis[(4-methoxyphenyl)methylidene]-4-oxocyclohexyl] acetate
CID 11101254
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)-1-(cyclopropylmethyl)-3,5-bis[(3-methoxyphenyl)methylidene]piperidin-4-one
CID 51129084

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride?
The IUPAC name of 1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride (CID 73243048) is 1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride.
What is the SMILES notation for 1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride?
The canonical SMILES for 1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride is CCN1CC(=Cc2ccc(OC)cc2)C(=O)C(=Cc2ccc(OC)cc2)C1.Cl.
What is the InChIKey of 1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride?
The InChIKey is BNCCLTDZHILSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3.ClH/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;1H.
What are the key properties of 1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride?
1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-bis[(4-methoxyphenyl)methylidene]piperidin-4-one;hydrochloride is sourced from PubChem (CID 73243048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).