1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine

C21H27N3O3 — CID 71454645

IUPAC1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
SMILESCOc1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-27-21-8-4-19(5-9-21)11-13-23-16-14-22(15-17-23)12-10-18-2-6-20(7-3-18)24(25)26/h2-9H,10-17H2,1H3
InChIKeySNEMPWMSVQKNRJ-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.01
Rot. Bonds8

About 1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine

1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine (PubChem CID 71454645) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
PubChem CID71454645
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
SMILESCOc1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H27N3O3/c1-27-21-8-4-19(5-9-21)11-13-23-16-14-22(15-17-23)12-10-18-2-6-20(7-3-18)24(25)26/h2-9H,10-17H2,1H3
InChIKeySNEMPWMSVQKNRJ-UHFFFAOYSA-N
XLogP3.01
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine with MolForge

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

Launch Full Analysis

Related Compounds

N-Methyl-2-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 14645090
N,N-dimethyl-3-(4-nitrophenoxy)-3-(4-(3-(piperidin-1-yl)propoxy)phenyl)propan-1-amine
CID 24947572
trans-4'-Methoxy-4-nitrostilbene
CID 745105
1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine
CID 5134657
4-Methoxy-alpha-(4-nitrophenyl)cinnamonitrile
CID 735105
N-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 14645095
2-(2-Ethoxy-phenoxymethyl)-4-(4-nitro-benzyl)-morpholine
CID 11176211
4-Nitrophenyl 4-Benzylpiperazine-1-carboxylate
CID 45104861
1-[(1E)-2-(4-nitrophenyl)vinyl]-4-ethoxybenzene
CID 6050842
1-[3-(2-Methoxyphenyl)-2-propen-1-yl]-4-phenylpiperazine
CID 783076
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)-2-propen-1-amine
CID 1376370
1-(4-Fluoro-benzyl)-4-(4-nitro-phenoxymethyl)-piperidine
CID 10831286

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine (CID 71454645) is 1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine is COc1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine?
The InChIKey is SNEMPWMSVQKNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-27-21-8-4-19(5-9-21)11-13-23-16-14-22(15-17-23)12-10-18-2-6-20(7-3-18)24(25)26/h2-9H,10-17H2,1H3.
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine?
1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine has a molecular weight of 369.47 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine is sourced from PubChem (CID 71454645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).