N-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide

C19H21N3O4 — CID 2871098

IUPACN-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1
InChIInChI=1S/C19H21N3O4/c1-26-16-8-5-14(6-9-16)20-19(23)17-13-15(22(24)25)7-10-18(17)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12H2,1H3,(H,20,23)
InChIKeyZQJBFNMDPLGZRA-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.85
Rot. Bonds5

About N-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide

N-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 2871098) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID2871098
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide
SMILESCOc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1
InChIInChI=1S/C19H21N3O4/c1-26-16-8-5-14(6-9-16)20-19(23)17-13-15(22(24)25)7-10-18(17)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12H2,1H3,(H,20,23)
InChIKeyZQJBFNMDPLGZRA-UHFFFAOYSA-N
XLogP3.85
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.85
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-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide (CID 2871098) is N-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide is COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is ZQJBFNMDPLGZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-26-16-8-5-14(6-9-16)20-19(23)17-13-15(22(24)25)7-10-18(17)21-11-3-2-4-12-21/h5-10,13H,2-4,11-12H2,1H3,(H,20,23).
What are the key properties of N-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide?
N-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 355.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 2871098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).