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

C22H26N4O5 — CID 39381273

IUPACN-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
SMILESCC(C)C(=O)N1CCN(c2ccccc2NC(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H26N4O5/c1-16(2)22(28)25-13-11-24(12-14-25)20-6-4-3-5-19(20)23-21(27)15-31-18-9-7-17(8-10-18)26(29)30/h3-10,16H,11-15H2,1-2H3,(H,23,27)
InChIKeyZAHGMSRJIQQPGV-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.92
Rot. Bonds7

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

N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 39381273) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
PubChem CID39381273
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC NameN-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
SMILESCC(C)C(=O)N1CCN(c2ccccc2NC(=O)COc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H26N4O5/c1-16(2)22(28)25-13-11-24(12-14-25)20-6-4-3-5-19(20)23-21(27)15-31-18-9-7-17(8-10-18)26(29)30/h3-10,16H,11-15H2,1-2H3,(H,23,27)
InChIKeyZAHGMSRJIQQPGV-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide (CID 39381273) is N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide is CC(C)C(=O)N1CCN(c2ccccc2NC(=O)COc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is ZAHGMSRJIQQPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-16(2)22(28)25-13-11-24(12-14-25)20-6-4-3-5-19(20)23-21(27)15-31-18-9-7-17(8-10-18)26(29)30/h3-10,16H,11-15H2,1-2H3,(H,23,27).
What are the key properties of N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide?
N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-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-[2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 39381273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).