2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide

C18H16Cl4N4O3 — CID 55843110

IUPAC2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide
SMILESO=C(CN1CCN(c2cccc([N+](=O)[O-])c2)CC1)Nc1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C18H16Cl4N4O3/c19-13-9-14(20)17(22)18(16(13)21)23-15(27)10-24-4-6-25(7-5-24)11-2-1-3-12(8-11)26(28)29/h1-3,8-9H,4-7,10H2,(H,23,27)
InChIKeyMTCBPCXPRHCTKA-UHFFFAOYSA-N
MW478.16 g/mol
LogP4.97
Rot. Bonds5

About 2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide

2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide (PubChem CID 55843110) has the molecular formula C18H16Cl4N4O3 and a molecular weight of 478.16 g/mol. Its IUPAC name is 2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide
PubChem CID55843110
Molecular FormulaC18H16Cl4N4O3
Molecular Weight478.16 g/mol
Exact Mass476.00
IUPAC Name2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide
SMILESO=C(CN1CCN(c2cccc([N+](=O)[O-])c2)CC1)Nc1c(Cl)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C18H16Cl4N4O3/c19-13-9-14(20)17(22)18(16(13)21)23-15(27)10-24-4-6-25(7-5-24)11-2-1-3-12(8-11)26(28)29/h1-3,8-9H,4-7,10H2,(H,23,27)
InChIKeyMTCBPCXPRHCTKA-UHFFFAOYSA-N
XLogP4.97
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.16
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-chloro-N'-[2-[4-(3-nitrophenyl)piperazin-1-yl]acetyl]benzohydrazide
CID 55842735
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 8530335
N-(2-chloro-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 2082970
2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22198786
N-cyclopropyl-2-[[2-[4-(3-nitrophenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 55841828
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
N-(2-methoxy-5-nitrophenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 8688749
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4238150
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 8591338
N-(2-methyl-5-nitrophenyl)-3-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55843135
N-(2-chloro-4-nitrophenyl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]acetamide
CID 87019481
2-(5-nitro-2-oxo-1-pyridinyl)-N-(2,3,5,6-tetrachlorophenyl)acetamide
CID 31140109

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide?
The IUPAC name of 2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide (CID 55843110) is 2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide.
What is the SMILES notation for 2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide?
The canonical SMILES for 2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide is O=C(CN1CCN(c2cccc([N+](=O)[O-])c2)CC1)Nc1c(Cl)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of 2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide?
The InChIKey is MTCBPCXPRHCTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl4N4O3/c19-13-9-14(20)17(22)18(16(13)21)23-15(27)10-24-4-6-25(7-5-24)11-2-1-3-12(8-11)26(28)29/h1-3,8-9H,4-7,10H2,(H,23,27).
What are the key properties of 2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide?
2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide has a molecular weight of 478.16 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-nitrophenyl)piperazin-1-yl]-N-(2,3,5,6-tetrachlorophenyl)acetamide is sourced from PubChem (CID 55843110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).