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

C21H25ClN4O4 — CID 164946774

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25ClN4O4/c22-18-6-7-20(19(14-18)26(28)29)30-16-21(27)23-8-9-24-10-12-25(13-11-24)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,27)
InChIKeyDIPUHFMEXYWVPD-UHFFFAOYSA-N
MW432.91 g/mol
LogP2.56
Rot. Bonds9

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

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide (PubChem CID 164946774) has the molecular formula C21H25ClN4O4 and a molecular weight of 432.91 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide
PubChem CID164946774
Molecular FormulaC21H25ClN4O4
Molecular Weight432.91 g/mol
Exact Mass432.16
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide
SMILESO=C(COc1ccc(Cl)cc1[N+](=O)[O-])NCCN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25ClN4O4/c22-18-6-7-20(19(14-18)26(28)29)30-16-21(27)23-8-9-24-10-12-25(13-11-24)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,27)
InChIKeyDIPUHFMEXYWVPD-UHFFFAOYSA-N
XLogP2.56
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 52.56
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-chloro-2-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide (CID 164946774) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide is O=C(COc1ccc(Cl)cc1[N+](=O)[O-])NCCN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide?
The InChIKey is DIPUHFMEXYWVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4/c22-18-6-7-20(19(14-18)26(28)29)30-16-21(27)23-8-9-24-10-12-25(13-11-24)15-17-4-2-1-3-5-17/h1-7,14H,8-13,15-16H2,(H,23,27).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(4-chloro-2-nitrophenoxy)acetamide has a molecular weight of 432.91 g/mol, XLogP of 2.56, 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-chloro-2-nitrophenoxy)acetamide is sourced from PubChem (CID 164946774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).