N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide

C20H23N3O3 — CID 132576257

IUPACN-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide
SMILESO=C1C=C(NC(=O)c2ccccc2)C(=O)C=C1NCCN1CCCCC1
InChIInChI=1S/C20H23N3O3/c24-18-14-17(22-20(26)15-7-3-1-4-8-15)19(25)13-16(18)21-9-12-23-10-5-2-6-11-23/h1,3-4,7-8,13-14,21H,2,5-6,9-12H2,(H,22,26)
InChIKeyDYFXGADGDGFDMV-UHFFFAOYSA-N
MW353.42 g/mol
LogP1.41
Rot. Bonds6

About N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide

N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide (PubChem CID 132576257) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide.

Molecular Properties

Compound NameN-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide
PubChem CID132576257
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide
SMILESO=C1C=C(NC(=O)c2ccccc2)C(=O)C=C1NCCN1CCCCC1
InChIInChI=1S/C20H23N3O3/c24-18-14-17(22-20(26)15-7-3-1-4-8-15)19(25)13-16(18)21-9-12-23-10-5-2-6-11-23/h1,3-4,7-8,13-14,21H,2,5-6,9-12H2,(H,22,26)
InChIKeyDYFXGADGDGFDMV-UHFFFAOYSA-N
XLogP1.41
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide?
The IUPAC name of N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide (CID 132576257) is N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide.
What is the SMILES notation for N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide?
The canonical SMILES for N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide is O=C1C=C(NC(=O)c2ccccc2)C(=O)C=C1NCCN1CCCCC1.
What is the InChIKey of N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide?
The InChIKey is DYFXGADGDGFDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c24-18-14-17(22-20(26)15-7-3-1-4-8-15)19(25)13-16(18)21-9-12-23-10-5-2-6-11-23/h1,3-4,7-8,13-14,21H,2,5-6,9-12H2,(H,22,26).
What are the key properties of N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide?
N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide has a molecular weight of 353.42 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,6-dioxo-4-(2-piperidin-1-ylethylamino)cyclohexa-1,4-dien-1-yl]benzamide is sourced from PubChem (CID 132576257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).