2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide

C21H25N5O4 — CID 27859814

IUPAC2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)CC2)c1C
InChIInChI=1S/C21H25N5O4/c1-14-4-3-5-18(15(14)2)23-20(27)13-24-8-10-25(11-9-24)21(28)16-6-7-17(22)19(12-16)26(29)30/h3-7,12H,8-11,13,22H2,1-2H3,(H,23,27)
InChIKeyZCEHDQBKCZZHLV-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.19
Rot. Bonds5

About 2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide

2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 27859814) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID27859814
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)CC2)c1C
InChIInChI=1S/C21H25N5O4/c1-14-4-3-5-18(15(14)2)23-20(27)13-24-8-10-25(11-9-24)21(28)16-6-7-17(22)19(12-16)26(29)30/h3-7,12H,8-11,13,22H2,1-2H3,(H,23,27)
InChIKeyZCEHDQBKCZZHLV-UHFFFAOYSA-N
XLogP2.19
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide 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

2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 29164014
N-(2,3-dimethylphenyl)-2-[4-(4-ethylbenzoyl)piperazin-1-yl]acetamide
CID 27859906
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
N-(2,3-dimethylphenyl)-2-[4-(5-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 26810801
N-(3-fluorophenyl)-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 9020291
N-(2,3-dimethylphenyl)-2-[4-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperazin-1-yl]acetamide
CID 26372619
2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-N-(2-nitrophenyl)acetamide;hydrochloride
CID 23323553
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
2-[4-(4-anilino-3-nitrobenzoyl)piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 46664005
2-[4-(3-fluoro-4-methyl-5-nitrobenzoyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 46490130
2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 55840918
N-(2,3-dimethylphenyl)-2-[4-(methylcarbamothioyl)piperazin-1-yl]acetamide
CID 9215169

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide (CID 27859814) is 2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)CN2CCN(C(=O)c3ccc(N)c([N+](=O)[O-])c3)CC2)c1C.
What is the InChIKey of 2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is ZCEHDQBKCZZHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-14-4-3-5-18(15(14)2)23-20(27)13-24-8-10-25(11-9-24)21(28)16-6-7-17(22)19(12-16)26(29)30/h3-7,12H,8-11,13,22H2,1-2H3,(H,23,27).
What are the key properties of 2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide?
2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 411.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 27859814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).