2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide

C25H24N4O3 — CID 166233068

IUPAC2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C25H24N4O3/c1-26-25(30)22-16-17(29(31)32)10-11-23(22)27-12-14-28(15-13-27)24-20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-11,16,24H,12-15H2,1H3,(H,26,30)
InChIKeyDFBGSUKCMFFICV-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.85
Rot. Bonds4

About 2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide

2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide (PubChem CID 166233068) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
PubChem CID166233068
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
SMILESCNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C25H24N4O3/c1-26-25(30)22-16-17(29(31)32)10-11-23(22)27-12-14-28(15-13-27)24-20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-11,16,24H,12-15H2,1H3,(H,26,30)
InChIKeyDFBGSUKCMFFICV-UHFFFAOYSA-N
XLogP3.85
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;N-methyl-2-(4-methylpiperazin-1-yl)-5-nitrobenzamide
CID 145134608
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020700
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
2-[4-[acetyl(methyl)amino]piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133305484
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N-methyl-5-nitrobenzamide
CID 133499059
N-methyl-2-[4-(2-methylpropoxy)piperidin-1-yl]-5-nitrobenzamide
CID 87021183
2-[3-(azepan-1-yl)piperidin-1-yl]-N-methyl-5-nitrobenzamide
CID 133454478
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87021037
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87020776
N-methyl-5-nitro-2-[4-[1-(1,3-thiazol-2-yl)ethyl]piperazin-1-yl]benzamide
CID 133476554
1-[2-(methylcarbamoyl)-4-nitrophenyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide
CID 133305531

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The IUPAC name of 2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide (CID 166233068) is 2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide.
What is the SMILES notation for 2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The canonical SMILES for 2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide is CNC(=O)c1cc([N+](=O)[O-])ccc1N1CCN(C2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of 2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide?
The InChIKey is DFBGSUKCMFFICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-26-25(30)22-16-17(29(31)32)10-11-23(22)27-12-14-28(15-13-27)24-20-8-4-2-6-18(20)19-7-3-5-9-21(19)24/h2-11,16,24H,12-15H2,1H3,(H,26,30).
What are the key properties of 2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide?
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide has a molecular weight of 428.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-N-methyl-5-nitrobenzamide is sourced from PubChem (CID 166233068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).