4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide

C18H24N4O5 — CID 55659275

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCC3CCOC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N4O5/c1-13(23)20-5-7-21(8-6-20)16-3-2-15(10-17(16)22(25)26)18(24)19-11-14-4-9-27-12-14/h2-3,10,14H,4-9,11-12H2,1H3,(H,19,24)
InChIKeyUXAFGYMHXPMKNR-UHFFFAOYSA-N
MW376.41 g/mol
LogP1.03
Rot. Bonds5

About 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide

4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide (PubChem CID 55659275) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide
PubChem CID55659275
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCC3CCOC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H24N4O5/c1-13(23)20-5-7-21(8-6-20)16-3-2-15(10-17(16)22(25)26)18(24)19-11-14-4-9-27-12-14/h2-3,10,14H,4-9,11-12H2,1H3,(H,19,24)
InChIKeyUXAFGYMHXPMKNR-UHFFFAOYSA-N
XLogP1.03
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.03
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-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-morpholin-4-yl-3-nitro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378817
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
N-(2-acetamidoethyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 30596526
4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide
CID 3290335
3-nitro-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylbenzamide
CID 15995929
1-[3-nitro-4-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]phenyl]ethanone
CID 133453177
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
4-(4-acetylpiperazin-1-yl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitrobenzamide
CID 55880141

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide (CID 55659275) is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide is CC(=O)N1CCN(c2ccc(C(=O)NCC3CCOC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide?
The InChIKey is UXAFGYMHXPMKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-13(23)20-5-7-21(8-6-20)16-3-2-15(10-17(16)22(25)26)18(24)19-11-14-4-9-27-12-14/h2-3,10,14H,4-9,11-12H2,1H3,(H,19,24).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide?
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide has a molecular weight of 376.41 g/mol, XLogP of 1.03, 5 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-(oxolan-3-ylmethyl)benzamide is sourced from PubChem (CID 55659275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).