3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide

C22H26N4O4 — CID 40612524

IUPAC3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O4/c1-15(2)22(28)25-12-10-24(11-13-25)20-7-5-4-6-18(20)23-21(27)17-8-9-19(26(29)30)16(3)14-17/h4-9,14-15H,10-13H2,1-3H3,(H,23,27)
InChIKeyCFCSLHHSYQBEQU-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.46
Rot. Bonds5

About 3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide

3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide (PubChem CID 40612524) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
PubChem CID40612524
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H26N4O4/c1-15(2)22(28)25-12-10-24(11-13-25)20-7-5-4-6-18(20)23-21(27)17-8-9-19(26(29)30)16(3)14-17/h4-9,14-15H,10-13H2,1-3H3,(H,23,27)
InChIKeyCFCSLHHSYQBEQU-UHFFFAOYSA-N
XLogP3.46
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.46
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

N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7345547
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 2960558
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17273882
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-propan-2-ylbenzamide
CID 40604042
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 2971790
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 2978884
3-bromo-4-ethoxy-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 2212911
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 1251637
3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943094
N-[5-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-ethoxy-3-nitrobenzamide
CID 17066135
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3-methyl-4-nitrobenzamide
CID 7491974

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide (CID 40612524) is 3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide is Cc1cc(C(=O)Nc2ccccc2N2CCN(C(=O)C(C)C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide?
The InChIKey is CFCSLHHSYQBEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-15(2)22(28)25-12-10-24(11-13-25)20-7-5-4-6-18(20)23-21(27)17-8-9-19(26(29)30)16(3)14-17/h4-9,14-15H,10-13H2,1-3H3,(H,23,27).
What are the key properties of 3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide?
3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide has a molecular weight of 410.47 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 40612524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).