4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide

C23H26N4O4 — CID 55461787

IUPAC4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NC3(c4ccccc4)CCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N4O4/c1-17(28)25-12-14-26(15-13-25)20-9-8-18(16-21(20)27(30)31)22(29)24-23(10-5-11-23)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15H2,1H3,(H,24,29)
InChIKeyAZWMVMFWXCWWMC-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.07
Rot. Bonds5

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

4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide (PubChem CID 55461787) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide
PubChem CID55461787
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NC3(c4ccccc4)CCC3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H26N4O4/c1-17(28)25-12-14-26(15-13-25)20-9-8-18(16-21(20)27(30)31)22(29)24-23(10-5-11-23)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15H2,1H3,(H,24,29)
InChIKeyAZWMVMFWXCWWMC-UHFFFAOYSA-N
XLogP3.07
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
CID 119569280
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 55638705
4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
CID 25359285
4-(4-acetylpiperazin-1-yl)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 51192088
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
CID 51192137
4-(4-acetylpiperazin-1-yl)-N-(3-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1H-inden-1-yl)-3-nitrobenzamide
CID 55458056
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[[4-(phenoxymethyl)phenyl]methyl]benzamide
CID 46457013
4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide
CID 3290335
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-(4-acetylpiperazin-1-yl)-N-(2,5-dimethylphenyl)-3-nitrobenzamide
CID 55375511

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide (CID 55461787) is 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide is CC(=O)N1CCN(c2ccc(C(=O)NC3(c4ccccc4)CCC3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide?
The InChIKey is AZWMVMFWXCWWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-17(28)25-12-14-26(15-13-25)20-9-8-18(16-21(20)27(30)31)22(29)24-23(10-5-11-23)19-6-3-2-4-7-19/h2-4,6-9,16H,5,10-15H2,1H3,(H,24,29).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide?
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide has a molecular weight of 422.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-3-nitro-N-(1-phenylcyclobutyl)benzamide is sourced from PubChem (CID 55461787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).