N-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide

C22H17N3O3 — CID 171473708

IUPACN-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide
SMILESN#Cc1cc(-c2ccc(CC(=O)NCc3ccccc3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H17N3O3/c23-14-18-10-20(13-21(11-18)25(27)28)19-8-6-16(7-9-19)12-22(26)24-15-17-4-2-1-3-5-17/h1-11,13H,12,15H2,(H,24,26)
InChIKeyNFRAKCSAZOERQJ-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.99
Rot. Bonds6

About N-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide

N-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide (PubChem CID 171473708) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is N-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide
PubChem CID171473708
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC NameN-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide
SMILESN#Cc1cc(-c2ccc(CC(=O)NCc3ccccc3)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H17N3O3/c23-14-18-10-20(13-21(11-18)25(27)28)19-8-6-16(7-9-19)12-22(26)24-15-17-4-2-1-3-5-17/h1-11,13H,12,15H2,(H,24,26)
InChIKeyNFRAKCSAZOERQJ-UHFFFAOYSA-N
XLogP3.99
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.99
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-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide?
The IUPAC name of N-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide (CID 171473708) is N-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide?
The canonical SMILES for N-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide is N#Cc1cc(-c2ccc(CC(=O)NCc3ccccc3)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide?
The InChIKey is NFRAKCSAZOERQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c23-14-18-10-20(13-21(11-18)25(27)28)19-8-6-16(7-9-19)12-22(26)24-15-17-4-2-1-3-5-17/h1-11,13H,12,15H2,(H,24,26).
What are the key properties of N-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide?
N-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide has a molecular weight of 371.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(3-cyano-5-nitrophenyl)phenyl]acetamide is sourced from PubChem (CID 171473708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).