4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide

C18H20N2O3 — CID 2671792

IUPAC4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
SMILESCC(C)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N2O3/c1-13(2)15-5-3-14(4-6-15)11-12-19-18(21)16-7-9-17(10-8-16)20(22)23/h3-10,13H,11-12H2,1-2H3,(H,19,21)
InChIKeyZBRPZDKOJCAWKI-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.69
Rot. Bonds6

About 4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide

4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide (PubChem CID 2671792) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
PubChem CID2671792
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide
SMILESCC(C)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H20N2O3/c1-13(2)15-5-3-14(4-6-15)11-12-19-18(21)16-7-9-17(10-8-16)20(22)23/h3-10,13H,11-12H2,1-2H3,(H,19,21)
InChIKeyZBRPZDKOJCAWKI-UHFFFAOYSA-N
XLogP3.69
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide?
The IUPAC name of 4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide (CID 2671792) is 4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide is CC(C)c1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide?
The InChIKey is ZBRPZDKOJCAWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13(2)15-5-3-14(4-6-15)11-12-19-18(21)16-7-9-17(10-8-16)20(22)23/h3-10,13H,11-12H2,1-2H3,(H,19,21).
What are the key properties of 4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide?
4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide has a molecular weight of 312.37 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-(4-propan-2-ylphenyl)ethyl]benzamide is sourced from PubChem (CID 2671792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).