(4-nitrophenyl) 4-benzylpiperazine-1-carboxylate

C18H19N3O4 — CID 45104861

IUPAC(4-nitrophenyl) 4-benzylpiperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19N3O4/c22-18(25-17-8-6-16(7-9-17)21(23)24)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyHNIDATBYDXCKRE-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.91
Rot. Bonds4

About (4-nitrophenyl) 4-benzylpiperazine-1-carboxylate

(4-nitrophenyl) 4-benzylpiperazine-1-carboxylate (PubChem CID 45104861) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (4-nitrophenyl) 4-benzylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-benzylpiperazine-1-carboxylate
PubChem CID45104861
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name(4-nitrophenyl) 4-benzylpiperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H19N3O4/c22-18(25-17-8-6-16(7-9-17)21(23)24)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2
InChIKeyHNIDATBYDXCKRE-UHFFFAOYSA-N
XLogP2.91
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.91
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'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-benzylpiperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-benzylpiperazine-1-carboxylate (CID 45104861) is (4-nitrophenyl) 4-benzylpiperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-benzylpiperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-benzylpiperazine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-benzylpiperazine-1-carboxylate?
The InChIKey is HNIDATBYDXCKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-18(25-17-8-6-16(7-9-17)21(23)24)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2.
What are the key properties of (4-nitrophenyl) 4-benzylpiperazine-1-carboxylate?
(4-nitrophenyl) 4-benzylpiperazine-1-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-benzylpiperazine-1-carboxylate is sourced from PubChem (CID 45104861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).