2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide

C23H29N5O4 — CID 29164014

IUPAC2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29N5O4/c1-16-5-4-6-20(18(16)3)25-23(30)15-27-11-9-26(10-12-27)14-22(29)24-19-8-7-17(2)21(13-19)28(31)32/h4-8,13H,9-12,14-15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyVBVPHJZFILVTMI-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.71
Rot. Bonds7

About 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide

2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide (PubChem CID 29164014) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
PubChem CID29164014
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H29N5O4/c1-16-5-4-6-20(18(16)3)25-23(30)15-27-11-9-26(10-12-27)14-22(29)24-19-8-7-17(2)21(13-19)28(31)32/h4-8,13H,9-12,14-15H2,1-3H3,(H,24,29)(H,25,30)
InChIKeyVBVPHJZFILVTMI-UHFFFAOYSA-N
XLogP2.71
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methyl-3-nitrophenyl)-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 34727808
2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 46802186
2-[4-(4-amino-3-nitrobenzoyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 27859814
2-[4-[2-(5-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9435125
N-(4-chloro-2-nitrophenyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 46809826
N-(3-fluorophenyl)-2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]acetamide
CID 9020291
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8582945
N-(2,3-dimethylphenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4211406
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
N-(3-methylbutan-2-yl)-1-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 47091080
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
N-(2,3-dimethylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17407836

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide?
The IUPAC name of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide (CID 29164014) is 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide is Cc1ccc(NC(=O)CN2CCN(CC(=O)Nc3cccc(C)c3C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide?
The InChIKey is VBVPHJZFILVTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-16-5-4-6-20(18(16)3)25-23(30)15-27-11-9-26(10-12-27)14-22(29)24-19-8-7-17(2)21(13-19)28(31)32/h4-8,13H,9-12,14-15H2,1-3H3,(H,24,29)(H,25,30).
What are the key properties of 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide?
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide has a molecular weight of 439.52 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-methyl-3-nitrophenyl)acetamide is sourced from PubChem (CID 29164014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).