4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide

C18H26N4O4 — CID 51192137

IUPAC4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCCC(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H26N4O4/c1-13(2)6-7-19-18(24)15-4-5-16(17(12-15)22(25)26)21-10-8-20(9-11-21)14(3)23/h4-5,12-13H,6-11H2,1-3H3,(H,19,24)
InChIKeyBQTUTAKNSJCEAC-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.04
Rot. Bonds6

About 4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide

4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide (PubChem CID 51192137) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
PubChem CID51192137
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide
SMILESCC(=O)N1CCN(c2ccc(C(=O)NCCC(C)C)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H26N4O4/c1-13(2)6-7-19-18(24)15-4-5-16(17(12-15)22(25)26)21-10-8-20(9-11-21)14(3)23/h4-5,12-13H,6-11H2,1-3H3,(H,19,24)
InChIKeyBQTUTAKNSJCEAC-UHFFFAOYSA-N
XLogP2.04
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.04
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-aminobutyl)-3-nitrobenzamide;hydrochloride
CID 119495701
4-(4-acetylpiperazin-1-yl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitrobenzamide
CID 55880141
4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
CID 25359285
4-(4-acetylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 25337561
4-(4-acetylpiperazin-1-yl)-N-(1-amino-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 119606137
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
4-(4-acetylpiperazin-1-yl)-N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-3-nitrobenzamide
CID 55658089
N-(3-aminobutyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide;hydrochloride
CID 119499237
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 78802977
4-(4-acetylpiperazin-1-yl)-3-nitro-N-(oxolan-3-ylmethyl)benzamide
CID 55659275
4-(4-acetylpiperazin-1-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-3-nitrobenzamide
CID 42008152

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide (CID 51192137) is 4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide is CC(=O)N1CCN(c2ccc(C(=O)NCCC(C)C)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide?
The InChIKey is BQTUTAKNSJCEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-13(2)6-7-19-18(24)15-4-5-16(17(12-15)22(25)26)21-10-8-20(9-11-21)14(3)23/h4-5,12-13H,6-11H2,1-3H3,(H,19,24).
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide?
4-(4-acetylpiperazin-1-yl)-N-(3-methylbutyl)-3-nitrobenzamide has a molecular weight of 362.43 g/mol, XLogP of 2.04, 6 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)-N-(3-methylbutyl)-3-nitrobenzamide is sourced from PubChem (CID 51192137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).