N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide

C21H26N4O4 — CID 39963511

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N4O4/c26-21(17-29-20-8-6-19(7-9-20)25(27)28)22-10-11-23-12-14-24(15-13-23)16-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,22,26)
InChIKeyNBLNVKTYUBMWMT-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.91
Rot. Bonds9

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 39963511) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide
PubChem CID39963511
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H26N4O4/c26-21(17-29-20-8-6-19(7-9-20)25(27)28)22-10-11-23-12-14-24(15-13-23)16-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,22,26)
InChIKeyNBLNVKTYUBMWMT-UHFFFAOYSA-N
XLogP1.91
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.91
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-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide (CID 39963511) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)NCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is NBLNVKTYUBMWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c26-21(17-29-20-8-6-19(7-9-20)25(27)28)22-10-11-23-12-14-24(15-13-23)16-18-4-2-1-3-5-18/h1-9H,10-17H2,(H,22,26).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 398.46 g/mol, XLogP of 1.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 39963511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).