N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide

C26H24ClN3O2 — CID 141437016

IUPACN-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C26H24ClN3O2/c27-22-8-2-1-6-20(22)16-21-7-5-15-30(26(21)32)17-18-11-13-19(14-12-18)25(31)29-24-10-4-3-9-23(24)28/h1-4,6,8-14,16H,5,7,15,17,28H2,(H,29,31)/b21-16+
InChIKeyOAXNHVQYSZKJAU-LTGZKZEYSA-N
MW445.95 g/mol
LogP5.38
Rot. Bonds5

About N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide

N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide (PubChem CID 141437016) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide
PubChem CID141437016
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC NameN-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccccc3Cl)C2=O)cc1
InChIInChI=1S/C26H24ClN3O2/c27-22-8-2-1-6-20(22)16-21-7-5-15-30(26(21)32)17-18-11-13-19(14-12-18)25(31)29-24-10-4-3-9-23(24)28/h1-4,6,8-14,16H,5,7,15,17,28H2,(H,29,31)/b21-16+
InChIKeyOAXNHVQYSZKJAU-LTGZKZEYSA-N
XLogP5.38
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide (CID 141437016) is N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccccc3Cl)C2=O)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide?
The InChIKey is OAXNHVQYSZKJAU-LTGZKZEYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c27-22-8-2-1-6-20(22)16-21-7-5-15-30(26(21)32)17-18-11-13-19(14-12-18)25(31)29-24-10-4-3-9-23(24)28/h1-4,6,8-14,16H,5,7,15,17,28H2,(H,29,31)/b21-16+.
What are the key properties of N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide?
N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide has a molecular weight of 445.95 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(3E)-3-[(2-chlorophenyl)methylidene]-2-oxopiperidin-1-yl]methyl]benzamide is sourced from PubChem (CID 141437016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).