2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide

C19H23ClN4O3+2 — CID 9114365

IUPAC2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2ccccc2)CC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN4O3/c20-17-7-6-16(12-18(17)24(26)27)21-19(25)14-23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,21,25)/p+2
InChIKeyZBGRUKWPWMSXIT-UHFFFAOYSA-P
MW390.87 g/mol
LogP0.17
Rot. Bonds6

About 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide

2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide (PubChem CID 9114365) has the molecular formula C19H23ClN4O3+2 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide
PubChem CID9114365
Molecular FormulaC19H23ClN4O3+2
Molecular Weight390.87 g/mol
Exact Mass390.14
IUPAC Name2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide
SMILESO=C(C[NH+]1CC[NH+](Cc2ccccc2)CC1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN4O3/c20-17-7-6-16(12-18(17)24(26)27)21-19(25)14-23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,21,25)/p+2
InChIKeyZBGRUKWPWMSXIT-UHFFFAOYSA-P
XLogP0.17
TPSA81.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-chloro-3-nitrophenyl)-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 7438996
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-naphthalen-2-ylacetamide
CID 2697461
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-(4-chloro-3-nitrophenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119387
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-fluorophenyl)acetamide
CID 5155461
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4627861
4-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]benzamide
CID 4296629
N-(4-chloro-3-nitrophenyl)-3-(3-chlorophenyl)propanamide
CID 1407398
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083
4-(4-chloro-3-nitroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 18858328
N-(4-chloro-3-nitrophenyl)-3-(2-chlorophenyl)propanamide
CID 17178923

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide?
The IUPAC name of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide (CID 9114365) is 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide.
What is the SMILES notation for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide?
The canonical SMILES for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide is O=C(C[NH+]1CC[NH+](Cc2ccccc2)CC1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide?
The InChIKey is ZBGRUKWPWMSXIT-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H21ClN4O3/c20-17-7-6-16(12-18(17)24(26)27)21-19(25)14-23-10-8-22(9-11-23)13-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2,(H,21,25)/p+2.
What are the key properties of 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide?
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide has a molecular weight of 390.87 g/mol, XLogP of 0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide is sourced from PubChem (CID 9114365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).