1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

C19H25N3O3 — CID 127041982

IUPAC1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESCC(C)(C)c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)15-4-6-16(7-5-15)21-12-10-20(11-13-21)14-17-8-9-18(25-17)22(23)24/h4-9H,10-14H2,1-3H3
InChIKeyLEOJLNUIQLCILI-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.81
Rot. Bonds4

About 1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine

1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (PubChem CID 127041982) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
PubChem CID127041982
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine
SMILESCC(C)(C)c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1
InChIInChI=1S/C19H25N3O3/c1-19(2,3)15-4-6-16(7-5-15)21-12-10-20(11-13-21)14-17-8-9-18(25-17)22(23)24/h4-9H,10-14H2,1-3H3
InChIKeyLEOJLNUIQLCILI-UHFFFAOYSA-N
XLogP3.81
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.81
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 1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The IUPAC name of 1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine (CID 127041982) is 1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The canonical SMILES for 1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is CC(C)(C)c1ccc(N2CCN(Cc3ccc([N+](=O)[O-])o3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
The InChIKey is LEOJLNUIQLCILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)15-4-6-16(7-5-15)21-12-10-20(11-13-21)14-17-8-9-18(25-17)22(23)24/h4-9H,10-14H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine?
1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine has a molecular weight of 343.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-4-[(5-nitrofuran-2-yl)methyl]piperazine is sourced from PubChem (CID 127041982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).