N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide

C22H26N4O5 — CID 2949699

IUPACN-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H26N4O5/c1-16(2)22(28)25-13-11-24(12-14-25)18-9-7-17(8-10-18)23-21(27)15-31-20-6-4-3-5-19(20)26(29)30/h3-10,16H,11-15H2,1-2H3,(H,23,27)
InChIKeyFAYBXLDJSJPFDR-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.92
Rot. Bonds7

About N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide

N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 2949699) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide
PubChem CID2949699
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC NameN-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H26N4O5/c1-16(2)22(28)25-13-11-24(12-14-25)18-9-7-17(8-10-18)23-21(27)15-31-20-6-4-3-5-19(20)26(29)30/h3-10,16H,11-15H2,1-2H3,(H,23,27)
InChIKeyFAYBXLDJSJPFDR-UHFFFAOYSA-N
XLogP2.92
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide (CID 2949699) is N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide is CC(C)C(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is FAYBXLDJSJPFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-16(2)22(28)25-13-11-24(12-14-25)18-9-7-17(8-10-18)23-21(27)15-31-20-6-4-3-5-19(20)26(29)30/h3-10,16H,11-15H2,1-2H3,(H,23,27).
What are the key properties of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide?
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 426.47 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 2949699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).