N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

C17H19N3O4 — CID 953649

IUPACN-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCC1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C17H19N3O4/c1-12-8-10-19(11-9-12)14-5-3-2-4-13(14)18-17(21)15-6-7-16(24-15)20(22)23/h2-7,12H,8-11H2,1H3,(H,18,21)
InChIKeyZBWQNLDDTPCSDQ-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.68
Rot. Bonds4

About N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide

N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 953649) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
PubChem CID953649
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
SMILESCC1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIInChI=1S/C17H19N3O4/c1-12-8-10-19(11-9-12)14-5-3-2-4-13(14)18-17(21)15-6-7-16(24-15)20(22)23/h2-7,12H,8-11H2,1H3,(H,18,21)
InChIKeyZBWQNLDDTPCSDQ-UHFFFAOYSA-N
XLogP3.68
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.68
H-Bond Donors ≤ 51
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 N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide (CID 953649) is N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is CC1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1.
What is the InChIKey of N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
The InChIKey is ZBWQNLDDTPCSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-12-8-10-19(11-9-12)14-5-3-2-4-13(14)18-17(21)15-6-7-16(24-15)20(22)23/h2-7,12H,8-11H2,1H3,(H,18,21).
What are the key properties of N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide?
N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 953649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).