N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide

C25H28N3O3+ — CID 2406838

IUPACN-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
SMILESCC[NH+]1C/C(=C/c2ccc(NC(C)=O)cc2)C(=O)/C(=C/c2ccc(NC(C)=O)cc2)C1
InChIInChI=1S/C25H27N3O3/c1-4-28-15-21(13-19-5-9-23(10-6-19)26-17(2)29)25(31)22(16-28)14-20-7-11-24(12-8-20)27-18(3)30/h5-14H,4,15-16H2,1-3H3,(H,26,29)(H,27,30)/p+1/b21-13-,22-14+
InChIKeyKPDYYDBJYHMKQL-VOKWCDJLSA-O
MW418.52 g/mol
LogP2.56
Rot. Bonds5

About N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide

N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide (PubChem CID 2406838) has the molecular formula C25H28N3O3+ and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
PubChem CID2406838
Molecular FormulaC25H28N3O3+
Molecular Weight418.52 g/mol
Exact Mass418.21
IUPAC NameN-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
SMILESCC[NH+]1C/C(=C/c2ccc(NC(C)=O)cc2)C(=O)/C(=C/c2ccc(NC(C)=O)cc2)C1
InChIInChI=1S/C25H27N3O3/c1-4-28-15-21(13-19-5-9-23(10-6-19)26-17(2)29)25(31)22(16-28)14-20-7-11-24(12-8-20)27-18(3)30/h5-14H,4,15-16H2,1-3H3,(H,26,29)(H,27,30)/p+1/b21-13-,22-14+
InChIKeyKPDYYDBJYHMKQL-VOKWCDJLSA-O
XLogP2.56
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.56
H-Bond Donors ≤ 53
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

N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
CID 2415957
N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide
CID 92896797
(3Z,5Z)-1-ethyl-3,5-bis[(4-ethylphenyl)methylidene]piperidin-1-ium-4-one
CID 2393132
(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
N-[4-[(E)-(5,7-dimethyl-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl]acetamide
CID 17391600
N-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenyl]acetamide
CID 17391461
N-[4-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]phenyl]acetamide
CID 6378980
N-[4-[(E)-(8-fluoro-4-oxothiochromen-3-ylidene)methyl]phenyl]acetamide
CID 167810369
N-[4-[(E)-3-cyclopropyl-3-oxoprop-1-enyl]phenyl]acetamide
CID 23455779
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
CID 7996424
N-[4-[(1Z,4E)-5-(4-acetamidophenyl)-3-oxopenta-1,4-dienyl]phenyl]acetamide
CID 92840931

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide (CID 2406838) is N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide is CC[NH+]1C/C(=C/c2ccc(NC(C)=O)cc2)C(=O)/C(=C/c2ccc(NC(C)=O)cc2)C1.
What is the InChIKey of N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide?
The InChIKey is KPDYYDBJYHMKQL-VOKWCDJLSA-O. The full InChI is InChI=1S/C25H27N3O3/c1-4-28-15-21(13-19-5-9-23(10-6-19)26-17(2)29)25(31)22(16-28)14-20-7-11-24(12-8-20)27-18(3)30/h5-14H,4,15-16H2,1-3H3,(H,26,29)(H,27,30)/p+1/b21-13-,22-14+.
What are the key properties of N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide?
N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 2406838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).