4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide

C25H25N5O5 — CID 55653677

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3cccc(OCc4ccccn4)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H25N5O5/c1-18(31)28-11-13-29(14-12-28)23-9-8-19(15-24(23)30(33)34)25(32)27-20-6-4-7-22(16-20)35-17-21-5-2-3-10-26-21/h2-10,15-16H,11-14,17H2,1H3,(H,27,32)
InChIKeyIAXVGPYXHMYFJU-UHFFFAOYSA-N
MW475.51 g/mol
LogP3.49
Rot. Bonds7

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

4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide (PubChem CID 55653677) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
PubChem CID55653677
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)Nc3cccc(OCc4ccccn4)c3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H25N5O5/c1-18(31)28-11-13-29(14-12-28)23-9-8-19(15-24(23)30(33)34)25(32)27-20-6-4-7-22(16-20)35-17-21-5-2-3-10-26-21/h2-10,15-16H,11-14,17H2,1H3,(H,27,32)
InChIKeyIAXVGPYXHMYFJU-UHFFFAOYSA-N
XLogP3.49
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide
CID 119515216
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 46457013
4-(4-acetylpiperazin-1-yl)-N-(6-amino-3-pyridinyl)-3-nitrobenzamide;hydrochloride
CID 119515215
3-nitro-N-[3-(pyridin-2-ylcarbamoyl)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 60617220
4-(4-acetylpiperazin-1-yl)-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-nitrobenzamide
CID 55713882
4-phenyl-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 38670554
3-phenylmethoxy-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide
CID 33498503
4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
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-(pyridin-2-ylmethoxy)phenyl]benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide (CID 55653677) is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide is CC(=O)N1CCN(c2ccc(C(=O)Nc3cccc(OCc4ccccn4)c3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide?
The InChIKey is IAXVGPYXHMYFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-18(31)28-11-13-29(14-12-28)23-9-8-19(15-24(23)30(33)34)25(32)27-20-6-4-7-22(16-20)35-17-21-5-2-3-10-26-21/h2-10,15-16H,11-14,17H2,1H3,(H,27,32).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide?
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide has a molecular weight of 475.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(pyridin-2-ylmethoxy)phenyl]benzamide is sourced from PubChem (CID 55653677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).