3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

C17H20N4O4 — CID 175082446

IUPAC3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCCN1CCN(c2ccc(-c3cc([N+](=O)[O-])oc3C(N)=O)cc2)CC1
InChIInChI=1S/C17H20N4O4/c1-2-19-7-9-20(10-8-19)13-5-3-12(4-6-13)14-11-15(21(23)24)25-16(14)17(18)22/h3-6,11H,2,7-10H2,1H3,(H2,18,22)
InChIKeyTXOUBFOAOKEIIQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.10
Rot. Bonds5

About 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 175082446) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound Name3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID175082446
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCCN1CCN(c2ccc(-c3cc([N+](=O)[O-])oc3C(N)=O)cc2)CC1
InChIInChI=1S/C17H20N4O4/c1-2-19-7-9-20(10-8-19)13-5-3-12(4-6-13)14-11-15(21(23)24)25-16(14)17(18)22/h3-6,11H,2,7-10H2,1H3,(H2,18,22)
InChIKeyTXOUBFOAOKEIIQ-UHFFFAOYSA-N
XLogP2.10
TPSA105.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (CID 175082446) is 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is CCN1CCN(c2ccc(-c3cc([N+](=O)[O-])oc3C(N)=O)cc2)CC1.
What is the InChIKey of 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is TXOUBFOAOKEIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-2-19-7-9-20(10-8-19)13-5-3-12(4-6-13)14-11-15(21(23)24)25-16(14)17(18)22/h3-6,11H,2,7-10H2,1H3,(H2,18,22).
What are the key properties of 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 344.37 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylpiperazin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 175082446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).