N-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide

C17H19N3O4 — CID 4301888

IUPACN-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(NCc1ccco1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C17H19N3O4/c21-17(18-12-14-5-4-10-24-14)15-11-13(20(22)23)6-7-16(15)19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9,12H2,(H,18,21)
InChIKeyJIPFMSNFYJGWQM-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.11
Rot. Bonds5

About N-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide

N-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 4301888) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID4301888
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC NameN-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(NCc1ccco1)c1cc([N+](=O)[O-])ccc1N1CCCCC1
InChIInChI=1S/C17H19N3O4/c21-17(18-12-14-5-4-10-24-14)15-11-13(20(22)23)6-7-16(15)19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9,12H2,(H,18,21)
InChIKeyJIPFMSNFYJGWQM-UHFFFAOYSA-N
XLogP3.11
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
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 N-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide (CID 4301888) is N-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide is O=C(NCc1ccco1)c1cc([N+](=O)[O-])ccc1N1CCCCC1.
What is the InChIKey of N-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is JIPFMSNFYJGWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c21-17(18-12-14-5-4-10-24-14)15-11-13(20(22)23)6-7-16(15)19-8-2-1-3-9-19/h4-7,10-11H,1-3,8-9,12H2,(H,18,21).
What are the key properties of N-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide?
N-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 329.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 4301888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).