1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine

C21H26N4O4 — CID 71458215

IUPAC1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H26N4O4/c1-17(16-19-4-8-21(9-5-19)25(28)29)23-14-12-22(13-15-23)11-10-18-2-6-20(7-3-18)24(26)27/h2-9,17H,10-16H2,1H3
InChIKeySFKBOTCVPFRCEE-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.29
Rot. Bonds8

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

1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine (PubChem CID 71458215) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine.

Molecular Properties

Compound Name1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine
PubChem CID71458215
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C21H26N4O4/c1-17(16-19-4-8-21(9-5-19)25(28)29)23-14-12-22(13-15-23)11-10-18-2-6-20(7-3-18)24(26)27/h2-9,17H,10-16H2,1H3
InChIKeySFKBOTCVPFRCEE-UHFFFAOYSA-N
XLogP3.29
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.29
H-Bond Donors ≤ 50
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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Related Compounds

1,4-Dimethylamino-4-nitrostilbene
CID 5377793
Phenylpropylamine derivative 3
CID 46212857
LY 97241
CID 175064
1-(4-Nitrophenethyl)pyrrolidine
CID 10536901
(2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 23635021
2-Methyl-1,4-bis[2-(4-nitrophenyl)ethyl]piperazine
CID 60509567
1-(Methylsulfonyl)-4-(4-nitrobenzyl)piperazine
CID 787153
N,N,N-Trimethyl-2-(4-nitrophenyl)prop-2-en-1-aminium iodide
CID 15294225
(2S)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 44456366
1-[(3-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 947372
1-[(4-Nitrophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 2162901
1-[2-(3-Nitro-phenyl)-ethyl]-4-(3-phenyl-propyl)-piperazine
CID 10338172

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine?
The IUPAC name of 1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine (CID 71458215) is 1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine.
What is the SMILES notation for 1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine?
The canonical SMILES for 1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine is CC(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine?
The InChIKey is SFKBOTCVPFRCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-17(16-19-4-8-21(9-5-19)25(28)29)23-14-12-22(13-15-23)11-10-18-2-6-20(7-3-18)24(26)27/h2-9,17H,10-16H2,1H3.
What are the key properties of 1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine?
1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine has a molecular weight of 398.46 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-nitrophenyl)ethyl]-4-[1-(4-nitrophenyl)propan-2-yl]piperazine is sourced from PubChem (CID 71458215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).