N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide

C23H29N5O4 — CID 2883194

IUPACN'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C23H29N5O4/c1-2-18-3-7-20(8-4-18)25-23(30)22(29)24-11-12-26-13-15-27(16-14-26)17-19-5-9-21(10-6-19)28(31)32/h3-10H,2,11-17H2,1H3,(H,24,29)(H,25,30)
InChIKeyJLSCVSBTOPSDAL-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.03
Rot. Bonds8

About N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide

N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide (PubChem CID 2883194) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide
PubChem CID2883194
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC NameN'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide
SMILESCCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C23H29N5O4/c1-2-18-3-7-20(8-4-18)25-23(30)22(29)24-11-12-26-13-15-27(16-14-26)17-19-5-9-21(10-6-19)28(31)32/h3-10H,2,11-17H2,1H3,(H,24,29)(H,25,30)
InChIKeyJLSCVSBTOPSDAL-UHFFFAOYSA-N
XLogP2.03
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3,4-dihydro-1(2H)-quinolinyl]-N-(2-nitrophenyl)acetamide
CID 3512309
3,3-dimethyl-1-[(4-nitrophenyl)methyl]-4H-quinoxalin-2-one
CID 763761
1-(4-Nitrophenyl)-4-[(4-nitrophenyl)acetyl]piperazine
CID 2837966
2-(4-benzyl-1-piperazinyl)-N-phenylacetamide
CID 934745
N'-(4-methylphenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 3107635
N-[(4-fluorophenyl)methyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 3349055
2-(4-(4-fluorophenyl)-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)-N-phenethylacetamide
CID 16017731
N-[(2R,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 51003435
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
2-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)acetamide
CID 2243596
3-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 2955798
N-benzyl-N'-{2-[4-(4-nitrophenyl)-1-piperazinyl]ethyl}urea
CID 2958236

Frequently Asked Questions

What is the IUPAC name of N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide (CID 2883194) is N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide is CCc1ccc(NC(=O)C(=O)NCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide?
The InChIKey is JLSCVSBTOPSDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-2-18-3-7-20(8-4-18)25-23(30)22(29)24-11-12-26-13-15-27(16-14-26)17-19-5-9-21(10-6-19)28(31)32/h3-10H,2,11-17H2,1H3,(H,24,29)(H,25,30).
What are the key properties of N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide?
N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide has a molecular weight of 439.52 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-ethylphenyl)-N-[2-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 2883194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).