N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide

C21H21N3O4 — CID 109046418

IUPACN-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
SMILESCC(=O)c1cccc(NC(=O)c2ccc(C(=O)N3CCN(C=O)CC3)cc2)c1
InChIInChI=1S/C21H21N3O4/c1-15(26)18-3-2-4-19(13-18)22-20(27)16-5-7-17(8-6-16)21(28)24-11-9-23(14-25)10-12-24/h2-8,13-14H,9-12H2,1H3,(H,22,27)
InChIKeyVJXIFVNLEFEOKQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.06
Rot. Bonds5

About N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide

N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide (PubChem CID 109046418) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
PubChem CID109046418
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
SMILESCC(=O)c1cccc(NC(=O)c2ccc(C(=O)N3CCN(C=O)CC3)cc2)c1
InChIInChI=1S/C21H21N3O4/c1-15(26)18-3-2-4-19(13-18)22-20(27)16-5-7-17(8-6-16)21(28)24-11-9-23(14-25)10-12-24/h2-8,13-14H,9-12H2,1H3,(H,22,27)
InChIKeyVJXIFVNLEFEOKQ-UHFFFAOYSA-N
XLogP2.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053836
N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
CID 109046404
N-(3-acetylphenyl)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 109047928
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
N-(4-acetylphenyl)-2-(4-formylpiperazine-1-carbonyl)pyridine-4-carboxamide
CID 109084830
N-(4-fluorophenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053814
2-(4-formylpiperazine-1-carbonyl)-N-(3-methylphenyl)pyridine-4-carboxamide
CID 109084786
methyl 3-[[4-(azepane-1-carbonyl)benzoyl]amino]benzoate
CID 109049175
N-(3-acetamidophenyl)-4-(morpholine-4-carbonyl)benzamide
CID 109045524
N-[3-(4-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 4019473
N-[3-[[5-(4-formylpiperazine-1-carbonyl)-2-pyridinyl]amino]phenyl]acetamide
CID 109155045
N-(3-acetylphenyl)-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326383

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide?
The IUPAC name of N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide (CID 109046418) is N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide?
The canonical SMILES for N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide is CC(=O)c1cccc(NC(=O)c2ccc(C(=O)N3CCN(C=O)CC3)cc2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide?
The InChIKey is VJXIFVNLEFEOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-15(26)18-3-2-4-19(13-18)22-20(27)16-5-7-17(8-6-16)21(28)24-11-9-23(14-25)10-12-24/h2-8,13-14H,9-12H2,1H3,(H,22,27).
What are the key properties of N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide?
N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide has a molecular weight of 379.42 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide is sourced from PubChem (CID 109046418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).