2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate

C20H23N3O4 — CID 6733841

IUPAC2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
SMILESCc1ccccc1CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H23N3O4/c1-16-4-2-3-5-17(16)10-15-27-20(24)22-13-11-21(12-14-22)18-6-8-19(9-7-18)23(25)26/h2-9H,10-15H2,1H3
InChIKeyZDSZRTMDHXCUCJ-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.40
Rot. Bonds5

About 2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate

2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate (PubChem CID 6733841) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
PubChem CID6733841
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
SMILESCc1ccccc1CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H23N3O4/c1-16-4-2-3-5-17(16)10-15-27-20(24)22-13-11-21(12-14-22)18-6-8-19(9-7-18)23(25)26/h2-9H,10-15H2,1H3
InChIKeyZDSZRTMDHXCUCJ-UHFFFAOYSA-N
XLogP3.40
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

methyl 4-(4-nitrophenyl)piperazine-1-carboxylate
CID 2838036
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983
(2-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3113445
(4-nitrophenyl) 4-phenylpiperazine-1-carboxylate
CID 59594481
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
1-O-ethyl 4-O-[4-(4-nitrophenyl)butyl] piperazine-1,4-dicarboxylate
CID 6733776
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
N-(2-ethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3824217
(2-methoxy-3-methylphenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2994179
(3-methyl-2-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4180736
3-(4-methylphenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 8922275
2-amino-2-methyl-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-1-one
CID 61265070

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of 2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate (CID 6733841) is 2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for 2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for 2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate is Cc1ccccc1CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is ZDSZRTMDHXCUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-16-4-2-3-5-17(16)10-15-27-20(24)22-13-11-21(12-14-22)18-6-8-19(9-7-18)23(25)26/h2-9H,10-15H2,1H3.
What are the key properties of 2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 6733841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).