N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide

C22H25ClN4O4 — CID 17358414

IUPACN-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C22H25ClN4O4/c1-22(2,3)21(29)26-12-10-25(11-13-26)19-9-8-15(14-17(19)23)24-20(28)16-6-4-5-7-18(16)27(30)31/h4-9,14H,10-13H2,1-3H3,(H,24,28)
InChIKeyCZEDIVMZPWPOAD-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.20
Rot. Bonds4

About N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide

N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide (PubChem CID 17358414) has the molecular formula C22H25ClN4O4 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
PubChem CID17358414
Molecular FormulaC22H25ClN4O4
Molecular Weight444.92 g/mol
Exact Mass444.16
IUPAC NameN-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
SMILESCC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C22H25ClN4O4/c1-22(2,3)21(29)26-12-10-25(11-13-26)19-9-8-15(14-17(19)23)24-20(28)16-6-4-5-7-18(16)27(30)31/h4-9,14H,10-13H2,1-3H3,(H,24,28)
InChIKeyCZEDIVMZPWPOAD-UHFFFAOYSA-N
XLogP4.20
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.20
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

N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 3909607
N-[3-chloro-4-(4-ethylpiperazin-4-ium-1-yl)phenyl]-2-nitrobenzamide
CID 7553469
2,5-dichloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050207
5-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17050000
4-tert-butyl-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358284
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 17050477
2-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050169
3-chloro-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17358559
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-2-nitrobenzamide
CID 51273364
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 1338454
3-bromo-N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]benzamide
CID 17050282
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358648

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide?
The IUPAC name of N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide (CID 17358414) is N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide is CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide?
The InChIKey is CZEDIVMZPWPOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O4/c1-22(2,3)21(29)26-12-10-25(11-13-26)19-9-8-15(14-17(19)23)24-20(28)16-6-4-5-7-18(16)27(30)31/h4-9,14H,10-13H2,1-3H3,(H,24,28).
What are the key properties of N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide?
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide has a molecular weight of 444.92 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide is sourced from PubChem (CID 17358414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).