4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide

C21H25N4O4+ — CID 7378463

IUPAC4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CC[NH+](Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O4/c26-20(22-18-6-8-19(9-7-18)25(28)29)10-11-21(27)24-14-12-23(13-15-24)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,22,26)/p+1
InChIKeyXEGVEXFAZXFGBO-UHFFFAOYSA-O
MW397.46 g/mol
LogP1.24
Rot. Bonds7

About 4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide

4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide (PubChem CID 7378463) has the molecular formula C21H25N4O4+ and a molecular weight of 397.46 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide
PubChem CID7378463
Molecular FormulaC21H25N4O4+
Molecular Weight397.46 g/mol
Exact Mass397.19
IUPAC Name4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide
SMILESO=C(CCC(=O)N1CC[NH+](Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H24N4O4/c26-20(22-18-6-8-19(9-7-18)25(28)29)10-11-21(27)24-14-12-23(13-15-24)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,22,26)/p+1
InChIKeyXEGVEXFAZXFGBO-UHFFFAOYSA-O
XLogP1.24
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
CID 7469985
1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4753887
4-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)-4-oxobutanamide
CID 3499855
1-benzyl-4-[(4-nitrophenyl)methyl]piperazine-1,4-diium
CID 6939615
N-(4-nitrophenyl)-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55538779
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
2-(benzylamino)-N-(4-nitrophenyl)acetamide
CID 2985655
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641
2-phenylethyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4946747
3-phenylpropyl 4-(4-nitroanilino)-4-oxobutanoate
CID 4934328
1-benzyl-1-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-(4-nitrophenyl)urea
CID 3562244
(4-nitrophenyl)-[4-[(3-phenoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7028462

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide?
The IUPAC name of 4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide (CID 7378463) is 4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide.
What is the SMILES notation for 4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide?
The canonical SMILES for 4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide is O=C(CCC(=O)N1CC[NH+](Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide?
The InChIKey is XEGVEXFAZXFGBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O4/c26-20(22-18-6-8-19(9-7-18)25(28)29)10-11-21(27)24-14-12-23(13-15-24)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,22,26)/p+1.
What are the key properties of 4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide?
4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide has a molecular weight of 397.46 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-4-ium-1-yl)-N-(4-nitrophenyl)-4-oxobutanamide is sourced from PubChem (CID 7378463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).