N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide

C17H18N2O4 — CID 2943777

IUPACN-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
SMILESCOc1ccc(CNC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O4/c1-12(14-5-7-15(8-6-14)19(21)22)17(20)18-11-13-3-9-16(23-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,18,20)
InChIKeyQACFMIWOMMCOAL-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.02
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide

N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide (PubChem CID 2943777) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
PubChem CID2943777
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
SMILESCOc1ccc(CNC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O4/c1-12(14-5-7-15(8-6-14)19(21)22)17(20)18-11-13-3-9-16(23-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,18,20)
InChIKeyQACFMIWOMMCOAL-UHFFFAOYSA-N
XLogP3.02
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide (CID 2943777) is N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide is COc1ccc(CNC(=O)C(C)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide?
The InChIKey is QACFMIWOMMCOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12(14-5-7-15(8-6-14)19(21)22)17(20)18-11-13-3-9-16(23-2)10-4-13/h3-10,12H,11H2,1-2H3,(H,18,20).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide?
N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide has a molecular weight of 314.34 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide is sourced from PubChem (CID 2943777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).