3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide

C20H27N5O5 — CID 55376068

IUPAC3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H27N5O5/c1-15(21-19(27)16-5-4-6-17(13-16)25(29)30)20(28)24-11-9-22(10-12-24)14-18(26)23-7-2-3-8-23/h4-6,13,15H,2-3,7-12,14H2,1H3,(H,21,27)
InChIKeyAPKORWZNCNALKQ-UHFFFAOYSA-N
MW417.47 g/mol
LogP0.48
Rot. Bonds6

About 3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide

3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide (PubChem CID 55376068) has the molecular formula C20H27N5O5 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
PubChem CID55376068
Molecular FormulaC20H27N5O5
Molecular Weight417.47 g/mol
Exact Mass417.20
IUPAC Name3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
InChIInChI=1S/C20H27N5O5/c1-15(21-19(27)16-5-4-6-17(13-16)25(29)30)20(28)24-11-9-22(10-12-24)14-18(26)23-7-2-3-8-23/h4-6,13,15H,2-3,7-12,14H2,1H3,(H,21,27)
InChIKeyAPKORWZNCNALKQ-UHFFFAOYSA-N
XLogP0.48
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 50.48
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-[1-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55564684
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 9226398
N-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119377800
N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
1-N,3-N-bis[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11090985
N-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51147697
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34426748
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309508
3-nitro-N-[1-oxo-1-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]propan-2-yl]benzamide
CID 55500871
3-methyl-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 47337226
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide?
The IUPAC name of 3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide (CID 55376068) is 3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide?
The canonical SMILES for 3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCN(CC(=O)N2CCCC2)CC1.
What is the InChIKey of 3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide?
The InChIKey is APKORWZNCNALKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O5/c1-15(21-19(27)16-5-4-6-17(13-16)25(29)30)20(28)24-11-9-22(10-12-24)14-18(26)23-7-2-3-8-23/h4-6,13,15H,2-3,7-12,14H2,1H3,(H,21,27).
What are the key properties of 3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide?
3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide has a molecular weight of 417.47 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide is sourced from PubChem (CID 55376068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).