N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide

C18H17N3O2 — CID 164613177

IUPACN-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide
SMILESN#CCNC(=O)CN(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H17N3O2/c19-11-12-20-17(22)14-21(13-15-7-3-1-4-8-15)18(23)16-9-5-2-6-10-16/h1-10H,12-14H2,(H,20,22)
InChIKeyVNYJIQSFPVUFDT-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.97
Rot. Bonds6

About N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide

N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide (PubChem CID 164613177) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound NameN-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide
PubChem CID164613177
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC NameN-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide
SMILESN#CCNC(=O)CN(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C18H17N3O2/c19-11-12-20-17(22)14-21(13-15-7-3-1-4-8-15)18(23)16-9-5-2-6-10-16/h1-10H,12-14H2,(H,20,22)
InChIKeyVNYJIQSFPVUFDT-UHFFFAOYSA-N
XLogP1.97
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide?
The IUPAC name of N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide (CID 164613177) is N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide?
The canonical SMILES for N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide is N#CCNC(=O)CN(Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide?
The InChIKey is VNYJIQSFPVUFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c19-11-12-20-17(22)14-21(13-15-7-3-1-4-8-15)18(23)16-9-5-2-6-10-16/h1-10H,12-14H2,(H,20,22).
What are the key properties of N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide?
N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide has a molecular weight of 307.35 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-(cyanomethylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 164613177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).