N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

C18H20ClN4O3+ — CID 7925966

IUPACN-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN4O3/c19-14-6-7-17(23(25)26)16(12-14)20-18(24)13-21-8-10-22(11-9-21)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,20,24)/p+1
InChIKeyUKCWMFQFASMJEG-UHFFFAOYSA-O
MW375.84 g/mol
LogP1.59
Rot. Bonds5

About N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide

N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (PubChem CID 7925966) has the molecular formula C18H20ClN4O3+ and a molecular weight of 375.84 g/mol. Its IUPAC name is N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
PubChem CID7925966
Molecular FormulaC18H20ClN4O3+
Molecular Weight375.84 g/mol
Exact Mass375.12
IUPAC NameN-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
SMILESO=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H19ClN4O3/c19-14-6-7-17(23(25)26)16(12-14)20-18(24)13-21-8-10-22(11-9-21)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,20,24)/p+1
InChIKeyUKCWMFQFASMJEG-UHFFFAOYSA-O
XLogP1.59
TPSA79.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzoylpiperazin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 9223655
2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 7872756
N-(5-chloro-2-nitrophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 7873618
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7939536
2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]-N-phenylacetamide
CID 8590885
2-[4-(4-chloro-2-nitrophenyl)piperazin-1-ium-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 9338756
2-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-phenylsulfanylphenyl)acetamide
CID 2124469
N-(2-benzoyl-4-chlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2172531
N-(2-phenylphenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2653965
N-(3-chloro-4-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 2685105
N-(5-chloro-2-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 8587427
N-(2-nitrophenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7479162

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The IUPAC name of N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide (CID 7925966) is N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The canonical SMILES for N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is O=C(C[NH+]1CCN(c2ccccc2)CC1)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
The InChIKey is UKCWMFQFASMJEG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClN4O3/c19-14-6-7-17(23(25)26)16(12-14)20-18(24)13-21-8-10-22(11-9-21)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,20,24)/p+1.
What are the key properties of N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide?
N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide has a molecular weight of 375.84 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-nitrophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide is sourced from PubChem (CID 7925966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).