4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide

C24H27N5O5 — CID 55688323

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3cccc(N4CCCC4=O)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H27N5O5/c1-17(30)26-10-12-27(13-11-26)21-8-7-19(15-22(21)29(33)34)24(32)25-16-18-4-2-5-20(14-18)28-9-3-6-23(28)31/h2,4-5,7-8,14-15H,3,6,9-13,16H2,1H3,(H,25,32)
InChIKeyBVLVAPUYDWYPFW-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.32
Rot. Bonds6

About 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide

4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide (PubChem CID 55688323) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
PubChem CID55688323
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCc3cccc(N4CCCC4=O)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C24H27N5O5/c1-17(30)26-10-12-27(13-11-26)21-8-7-19(15-22(21)29(33)34)24(32)25-16-18-4-2-5-20(14-18)28-9-3-6-23(28)31/h2,4-5,7-8,14-15H,3,6,9-13,16H2,1H3,(H,25,32)
InChIKeyBVLVAPUYDWYPFW-UHFFFAOYSA-N
XLogP2.32
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.32
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

4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 51192594
4-(2-oxopyrrolidin-1-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 39003599
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 55867330
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 46457013
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46401358
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide
CID 42008152
3-methyl-4-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8588443
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]benzamide
CID 55907456

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide (CID 55688323) is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide is CC(=O)N1CCN(c2ccc(C(=O)NCc3cccc(N4CCCC4=O)c3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide?
The InChIKey is BVLVAPUYDWYPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-17(30)26-10-12-27(13-11-26)21-8-7-19(15-22(21)29(33)34)24(32)25-16-18-4-2-5-20(14-18)28-9-3-6-23(28)31/h2,4-5,7-8,14-15H,3,6,9-13,16H2,1H3,(H,25,32).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide?
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide has a molecular weight of 465.51 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 55688323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).