1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine

C20H27N3O3 — CID 6456537

IUPAC1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine
SMILESCc1ccc(C(C)(C)CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1
InChIInChI=1S/C20H27N3O3/c1-16-4-9-19(26-16)20(2,3)10-11-21-12-14-22(15-13-21)17-5-7-18(8-6-17)23(24)25/h4-9H,10-15H2,1-3H3
InChIKeyGZFHVNMEGORNON-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.99
Rot. Bonds6

About 1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine

1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine (PubChem CID 6456537) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine.

Molecular Properties

Compound Name1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine
PubChem CID6456537
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine
SMILESCc1ccc(C(C)(C)CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1
InChIInChI=1S/C20H27N3O3/c1-16-4-9-19(26-16)20(2,3)10-11-21-12-14-22(15-13-21)17-5-7-18(8-6-17)23(24)25/h4-9H,10-15H2,1-3H3
InChIKeyGZFHVNMEGORNON-UHFFFAOYSA-N
XLogP3.99
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine?
The IUPAC name of 1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine (CID 6456537) is 1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine.
What is the SMILES notation for 1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine?
The canonical SMILES for 1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine is Cc1ccc(C(C)(C)CCN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)o1.
What is the InChIKey of 1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine?
The InChIKey is GZFHVNMEGORNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-16-4-9-19(26-16)20(2,3)10-11-21-12-14-22(15-13-21)17-5-7-18(8-6-17)23(24)25/h4-9H,10-15H2,1-3H3.
What are the key properties of 1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine?
1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine has a molecular weight of 357.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-3-(5-methylfuran-2-yl)butyl]-4-(4-nitrophenyl)piperazine is sourced from PubChem (CID 6456537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).