4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide

C18H19N3O4 — CID 2966314

IUPAC4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
SMILESCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIInChI=1S/C18H19N3O4/c1-25-15-7-4-13(5-8-15)18(22)19-16-12-14(21(23)24)6-9-17(16)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3,(H,19,22)
InChIKeyYPRUQGIWQCCPJV-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.46
Rot. Bonds5

About 4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide

4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide (PubChem CID 2966314) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
PubChem CID2966314
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide
SMILESCOc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCCC2)cc1
InChIInChI=1S/C18H19N3O4/c1-25-15-7-4-13(5-8-15)18(22)19-16-12-14(21(23)24)6-9-17(16)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3,(H,19,22)
InChIKeyYPRUQGIWQCCPJV-UHFFFAOYSA-N
XLogP3.46
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.46
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 4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide?
The IUPAC name of 4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide (CID 2966314) is 4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide.
What is the SMILES notation for 4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide?
The canonical SMILES for 4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide is COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2N2CCCC2)cc1.
What is the InChIKey of 4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide?
The InChIKey is YPRUQGIWQCCPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-25-15-7-4-13(5-8-15)18(22)19-16-12-14(21(23)24)6-9-17(16)20-10-2-3-11-20/h4-9,12H,2-3,10-11H2,1H3,(H,19,22).
What are the key properties of 4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide?
4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide has a molecular weight of 341.37 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylphenyl)benzamide is sourced from PubChem (CID 2966314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).