N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide

C16H17N3O — CID 164614407

IUPACN'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide
SMILESN/C(=N\CCC(=O)c1ccccc1N)c1ccccc1
InChIInChI=1S/C16H17N3O/c17-14-9-5-4-8-13(14)15(20)10-11-19-16(18)12-6-2-1-3-7-12/h1-9H,10-11,17H2,(H2,18,19)
InChIKeyYMUVYNNUPARJMB-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.25
Rot. Bonds5

About N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide

N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide (PubChem CID 164614407) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide
PubChem CID164614407
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC NameN'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide
SMILESN/C(=N\CCC(=O)c1ccccc1N)c1ccccc1
InChIInChI=1S/C16H17N3O/c17-14-9-5-4-8-13(14)15(20)10-11-19-16(18)12-6-2-1-3-7-12/h1-9H,10-11,17H2,(H2,18,19)
InChIKeyYMUVYNNUPARJMB-UHFFFAOYSA-N
XLogP2.25
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide 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'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide?
The IUPAC name of N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide (CID 164614407) is N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide.
What is the SMILES notation for N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide?
The canonical SMILES for N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide is N/C(=N\CCC(=O)c1ccccc1N)c1ccccc1.
What is the InChIKey of N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide?
The InChIKey is YMUVYNNUPARJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-14-9-5-4-8-13(14)15(20)10-11-19-16(18)12-6-2-1-3-7-12/h1-9H,10-11,17H2,(H2,18,19).
What are the key properties of N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide?
N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide has a molecular weight of 267.33 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-aminophenyl)-3-oxopropyl]benzenecarboximidamide is sourced from PubChem (CID 164614407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).