2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide

C17H24N4O4 — CID 46563172

IUPAC2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide
SMILESCC(C)C(=O)N1CCN(C(C)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H24N4O4/c1-12(2)17(23)20-9-7-19(8-10-20)13(3)16(22)18-14-5-4-6-15(11-14)21(24)25/h4-6,11-13H,7-10H2,1-3H3,(H,18,22)
InChIKeyWEMJSJGXWRTESF-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.72
Rot. Bonds5

About 2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide

2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide (PubChem CID 46563172) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide
PubChem CID46563172
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide
SMILESCC(C)C(=O)N1CCN(C(C)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C17H24N4O4/c1-12(2)17(23)20-9-7-19(8-10-20)13(3)16(22)18-14-5-4-6-15(11-14)21(24)25/h4-6,11-13H,7-10H2,1-3H3,(H,18,22)
InChIKeyWEMJSJGXWRTESF-UHFFFAOYSA-N
XLogP1.72
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[4-(hydroxymethyl)piperidin-1-yl]-N-(3-nitrophenyl)propanamide
CID 60510193
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide
CID 46807813
5-methyl-N-[1-[1-(3-nitroanilino)-1-oxopropan-2-yl]piperidin-4-yl]thiophene-2-carboxamide
CID 49448351
(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277
4-[(2R)-1-methoxypropan-2-yl]-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 95154450
2-(3-nitroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 112683085
N-(3-nitrophenyl)-2-(2-thia-9-azaspiro[4.5]decan-9-yl)propanamide
CID 136546440
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
(2R)-N-(9-ethylcarbazol-3-yl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 31359712
N-(2-chlorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 18094405
ethane;N-(3-nitrophenyl)acetamide
CID 90876834

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide?
The IUPAC name of 2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide (CID 46563172) is 2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide is CC(C)C(=O)N1CCN(C(C)C(=O)Nc2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide?
The InChIKey is WEMJSJGXWRTESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-12(2)17(23)20-9-7-19(8-10-20)13(3)16(22)18-14-5-4-6-15(11-14)21(24)25/h4-6,11-13H,7-10H2,1-3H3,(H,18,22).
What are the key properties of 2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide?
2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide has a molecular weight of 348.40 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropanoyl)piperazin-1-yl]-N-(3-nitrophenyl)propanamide is sourced from PubChem (CID 46563172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).