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

C24H26N3O3+ — CID 2415957

IUPACN-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2/C[NH+](C)C/C(=C\c3ccc(NC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C24H25N3O3/c1-16(28)25-22-8-4-18(5-9-22)12-20-14-27(3)15-21(24(20)30)13-19-6-10-23(11-7-19)26-17(2)29/h4-13H,14-15H2,1-3H3,(H,25,28)(H,26,29)/p+1/b20-12-,21-13+
InChIKeyKCOSHHSXJRGQTJ-AYRZQKSOSA-O
MW404.49 g/mol
LogP2.17
Rot. Bonds4

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

N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide (PubChem CID 2415957) has the molecular formula C24H26N3O3+ and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
PubChem CID2415957
Molecular FormulaC24H26N3O3+
Molecular Weight404.49 g/mol
Exact Mass404.20
IUPAC NameN-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2/C[NH+](C)C/C(=C\c3ccc(NC(C)=O)cc3)C2=O)cc1
InChIInChI=1S/C24H25N3O3/c1-16(28)25-22-8-4-18(5-9-22)12-20-14-27(3)15-21(24(20)30)13-19-6-10-23(11-7-19)26-17(2)29/h4-13H,14-15H2,1-3H3,(H,25,28)(H,26,29)/p+1/b20-12-,21-13+
InChIKeyKCOSHHSXJRGQTJ-AYRZQKSOSA-O
XLogP2.17
TPSA79.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.17
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-ethyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide
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N-[4-[(Z)-[(3Z)-3-[(4-acetamidophenyl)methylidene]-5-ethyl-2-oxocyclohexylidene]methyl]phenyl]acetamide
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N-[4-[(E)-(4-oxochromen-3-ylidene)methyl]phenyl]acetamide
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(E)-2-(4-acetamidophenyl)ethenesulfonyl chloride
CID 23469627
(3Z,5Z)-1-methyl-3,5-bis[(2-methylphenyl)methylidene]piperidin-1-ium-4-one
CID 2427469
N-[4-[(E)-(3-oxo-4H-1,4-benzothiazin-2-ylidene)methyl]phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide (CID 2415957) is N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C2/C[NH+](C)C/C(=C\c3ccc(NC(C)=O)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide?
The InChIKey is KCOSHHSXJRGQTJ-AYRZQKSOSA-O. The full InChI is InChI=1S/C24H25N3O3/c1-16(28)25-22-8-4-18(5-9-22)12-20-14-27(3)15-21(24(20)30)13-19-6-10-23(11-7-19)26-17(2)29/h4-13H,14-15H2,1-3H3,(H,25,28)(H,26,29)/p+1/b20-12-,21-13+.
What are the key properties of N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide?
N-[4-[(E)-[(5Z)-5-[(4-acetamidophenyl)methylidene]-1-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide has a molecular weight of 404.49 g/mol, XLogP of 2.17, 4 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-methyl-4-oxopiperidin-1-ium-3-ylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 2415957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).