2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide

C19H20N4O4 — CID 44902603

IUPAC2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N4O4/c24-18(20-16-8-4-5-9-17(16)23(26)27)19(25)22-12-10-21(11-13-22)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,24)
InChIKeyAKYLLNCJYGYRPJ-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.88
Rot. Bonds4

About 2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide

2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide (PubChem CID 44902603) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide
PubChem CID44902603
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])C(=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N4O4/c24-18(20-16-8-4-5-9-17(16)23(26)27)19(25)22-12-10-21(11-13-22)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,24)
InChIKeyAKYLLNCJYGYRPJ-UHFFFAOYSA-N
XLogP1.88
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-2-oxoacetamide
CID 44892193
3-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)propanamide
CID 14762588
2-(4-benzylpiperazin-1-yl)-N-(2-fluorophenyl)-2-oxoacetamide
CID 44902185
1-(4-benzyl-1,4-diazepan-1-yl)-3-(2-nitroanilino)propan-1-one
CID 51337320
2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 22194967
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
2-(4-benzylpiperazin-1-yl)-N-(2-morpholin-4-ylphenyl)-2-oxoacetamide
CID 108516948
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 46518147
2-(4-benzylpiperazin-1-yl)-2-oxo-N-pyridin-2-ylacetamide
CID 44999265
2-(4-benzylpiperazin-1-yl)-N-(3,5-dimethylphenyl)-2-oxoacetamide
CID 44901961
2-(4-benzylpiperazin-1-yl)-N-(2,5-dimethoxyphenyl)-2-oxoacetamide
CID 44892029
2-(4-benzylpiperazin-1-yl)-N-(2-chloroethyl)-2-oxoacetamide
CID 108513856

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide (CID 44902603) is 2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide is O=C(Nc1ccccc1[N+](=O)[O-])C(=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide?
The InChIKey is AKYLLNCJYGYRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c24-18(20-16-8-4-5-9-17(16)23(26)27)19(25)22-12-10-21(11-13-22)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,24).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide?
2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide has a molecular weight of 368.39 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-(2-nitrophenyl)-2-oxoacetamide is sourced from PubChem (CID 44902603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).