N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide

C22H25ClN4O4 — CID 46563677

IUPACN-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(C)cc1
InChIInChI=1S/C22H25ClN4O4/c1-15-3-5-17(6-4-15)19(24-16(2)28)14-22(29)26-11-9-25(10-12-26)20-8-7-18(23)13-21(20)27(30)31/h3-8,13,19H,9-12,14H2,1-2H3,(H,24,28)
InChIKeyNFUOMCSSCUICFB-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.47
Rot. Bonds6

About N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide

N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide (PubChem CID 46563677) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
PubChem CID46563677
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide
SMILESCC(=O)NC(CC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(C)cc1
InChIInChI=1S/C22H25ClN4O4/c1-15-3-5-17(6-4-15)19(24-16(2)28)14-22(29)26-11-9-25(10-12-26)20-8-7-18(23)13-21(20)27(30)31/h3-8,13,19H,9-12,14H2,1-2H3,(H,24,28)
InChIKeyNFUOMCSSCUICFB-UHFFFAOYSA-N
XLogP3.47
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 26660176
N-[1-(4-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]acetamide
CID 51194749
propan-2-yl 3-[[4-(4-acetylpiperazin-1-yl)-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoate
CID 55440000
2-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-3-oxopropyl]-5-methylisoindole-1,3-dione
CID 27808712
3-[[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-nitrobenzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 23878525
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2893589
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
2-[4-[3-acetamido-3-(4-methylphenyl)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 78805058
1-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 27808939
N-[(1R)-1-(4-chlorophenyl)-3-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 26953818
N-[3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-1-(4-bromophenyl)-3-oxopropyl]acetamide
CID 112800619
N-butyl-4-(4-chloro-2-nitrophenyl)piperazine-1-carboxamide
CID 41354036

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The IUPAC name of N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide (CID 46563677) is N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide is CC(=O)NC(CC(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1)c1ccc(C)cc1.
What is the InChIKey of N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
The InChIKey is NFUOMCSSCUICFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-15-3-5-17(6-4-15)19(24-16(2)28)14-22(29)26-11-9-25(10-12-26)20-8-7-18(23)13-21(20)27(30)31/h3-8,13,19H,9-12,14H2,1-2H3,(H,24,28).
What are the key properties of N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide?
N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide has a molecular weight of 444.92 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-chloro-2-nitrophenyl)piperazin-1-yl]-1-(4-methylphenyl)-3-oxopropyl]acetamide is sourced from PubChem (CID 46563677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).