2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide

C18H20N2O3 — CID 2914122

IUPAC2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide
SMILESCc1c(C(=O)NC(C)CCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O3/c1-13(11-12-15-7-4-3-5-8-15)19-18(21)16-9-6-10-17(14(16)2)20(22)23/h3-10,13H,11-12H2,1-2H3,(H,19,21)
InChIKeyFXPSYSLKOGMHGF-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.65
Rot. Bonds6

About 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide

2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide (PubChem CID 2914122) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide
PubChem CID2914122
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide
SMILESCc1c(C(=O)NC(C)CCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O3/c1-13(11-12-15-7-4-3-5-8-15)19-18(21)16-9-6-10-17(14(16)2)20(22)23/h3-10,13H,11-12H2,1-2H3,(H,19,21)
InChIKeyFXPSYSLKOGMHGF-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
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 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide?
The IUPAC name of 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide (CID 2914122) is 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide is Cc1c(C(=O)NC(C)CCc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide?
The InChIKey is FXPSYSLKOGMHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-13(11-12-15-7-4-3-5-8-15)19-18(21)16-9-6-10-17(14(16)2)20(22)23/h3-10,13H,11-12H2,1-2H3,(H,19,21).
What are the key properties of 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide?
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide has a molecular weight of 312.37 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)benzamide is sourced from PubChem (CID 2914122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).