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

C21H21N3O4 — CID 109053836

IUPACN-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
SMILESCC(=O)c1ccc(NC(=O)c2cccc(C(=O)N3CCN(C=O)CC3)c2)cc1
InChIInChI=1S/C21H21N3O4/c1-15(26)16-5-7-19(8-6-16)22-20(27)17-3-2-4-18(13-17)21(28)24-11-9-23(14-25)10-12-24/h2-8,13-14H,9-12H2,1H3,(H,22,27)
InChIKeyZMIOBKLAAOACIF-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.06
Rot. Bonds5

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

N-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide (PubChem CID 109053836) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
PubChem CID109053836
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
SMILESCC(=O)c1ccc(NC(=O)c2cccc(C(=O)N3CCN(C=O)CC3)c2)cc1
InChIInChI=1S/C21H21N3O4/c1-15(26)16-5-7-19(8-6-16)22-20(27)17-3-2-4-18(13-17)21(28)24-11-9-23(14-25)10-12-24/h2-8,13-14H,9-12H2,1H3,(H,22,27)
InChIKeyZMIOBKLAAOACIF-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-fluorophenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053814
N-(3-acetylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
CID 109046418
N-(4-acetylphenyl)-2-(4-formylpiperazine-1-carbonyl)pyridine-4-carboxamide
CID 109084830
N-(2-ethylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053802
N-(3-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053818
3-(4-formylpiperazine-1-carbonyl)-N-(2-propan-2-yloxyphenyl)benzamide
CID 109053830
4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
N-(4-chloro-2-methylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide
CID 109053820
3-(4-formylpiperazine-1-carbonyl)-N-(2,3,4-trifluorophenyl)benzamide
CID 109053853
N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
CID 109046404
N-[4-(dimethylamino)phenyl]-5-(4-formylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104739

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide?
The IUPAC name of N-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide (CID 109053836) is N-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide.
What is the SMILES notation for N-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide?
The canonical SMILES for N-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide is CC(=O)c1ccc(NC(=O)c2cccc(C(=O)N3CCN(C=O)CC3)c2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide?
The InChIKey is ZMIOBKLAAOACIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-15(26)16-5-7-19(8-6-16)22-20(27)17-3-2-4-18(13-17)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-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide?
N-(4-acetylphenyl)-3-(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-(4-acetylphenyl)-3-(4-formylpiperazine-1-carbonyl)benzamide is sourced from PubChem (CID 109053836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).