N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide

C23H28N4O5 — CID 29220848

IUPACN-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H28N4O5/c1-17(2)22(24-21(28)16-32-18-8-4-3-5-9-18)23(29)26-14-12-25(13-15-26)19-10-6-7-11-20(19)27(30)31/h3-11,17,22H,12-16H2,1-2H3,(H,24,28)/t22-/m0/s1
InChIKeyWXQZRQQJGDWSEU-QFIPXVFZSA-N
MW440.50 g/mol
LogP2.46
Rot. Bonds8

About N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide

N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide (PubChem CID 29220848) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
PubChem CID29220848
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC NameN-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H28N4O5/c1-17(2)22(24-21(28)16-32-18-8-4-3-5-9-18)23(29)26-14-12-25(13-15-26)19-10-6-7-11-20(19)27(30)31/h3-11,17,22H,12-16H2,1-2H3,(H,24,28)/t22-/m0/s1
InChIKeyWXQZRQQJGDWSEU-QFIPXVFZSA-N
XLogP2.46
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 9271077
1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
2-chloro-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 43346839
(2R)-2-amino-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 78973438
N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 38711405
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 45286233
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 39381273
2-(3-methylphenoxy)-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 27825511
N-[(2R)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 25342791
2-amino-3-methoxy-1-[4-(2-nitrophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120983662
N-[4-(2-chloro-4-nitrophenyl)piperazine-1-carbothioyl]-2-phenoxyacetamide
CID 2898493
N-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 25343255

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide (CID 29220848) is N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide is CC(C)[C@H](NC(=O)COc1ccccc1)C(=O)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide?
The InChIKey is WXQZRQQJGDWSEU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-17(2)22(24-21(28)16-32-18-8-4-3-5-9-18)23(29)26-14-12-25(13-15-26)19-10-6-7-11-20(19)27(30)31/h3-11,17,22H,12-16H2,1-2H3,(H,24,28)/t22-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide?
N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide has a molecular weight of 440.50 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 29220848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).