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

C21H24N4O5 — CID 2983412

IUPAC2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H24N4O5/c1-2-21(27)24-13-11-23(12-14-24)17-9-7-16(8-10-17)22-20(26)15-30-19-6-4-3-5-18(19)25(28)29/h3-10H,2,11-15H2,1H3,(H,22,26)
InChIKeyOWUZIPRWLKWLFK-UHFFFAOYSA-N
MW412.45 g/mol
LogP2.67
Rot. Bonds7

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

2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide (PubChem CID 2983412) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
PubChem CID2983412
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H24N4O5/c1-2-21(27)24-13-11-23(12-14-24)17-9-7-16(8-10-17)22-20(26)15-30-19-6-4-3-5-18(19)25(28)29/h3-10H,2,11-15H2,1H3,(H,22,26)
InChIKeyOWUZIPRWLKWLFK-UHFFFAOYSA-N
XLogP2.67
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
The IUPAC name of 2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide (CID 2983412) is 2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide.
What is the SMILES notation for 2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
The canonical SMILES for 2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide is CCC(=O)N1CCN(c2ccc(NC(=O)COc3ccccc3[N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
The InChIKey is OWUZIPRWLKWLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-2-21(27)24-13-11-23(12-14-24)17-9-7-16(8-10-17)22-20(26)15-30-19-6-4-3-5-18(19)25(28)29/h3-10H,2,11-15H2,1H3,(H,22,26).
What are the key properties of 2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide?
2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 412.45 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenoxy)-N-[4-(4-propanoylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 2983412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).