N-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide

C16H16ClN3O — CID 10902707

IUPACN-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide
SMILESCC(=O)/C(=N\c1cccc(C)c1)NNc1ccccc1Cl
InChIInChI=1S/C16H16ClN3O/c1-11-6-5-7-13(10-11)18-16(12(2)21)20-19-15-9-4-3-8-14(15)17/h3-10,19H,1-2H3,(H,18,20)
InChIKeyGRDLFCOVYHDOEH-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.88
Rot. Bonds4

About N-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide

N-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide (PubChem CID 10902707) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is N-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide.

Molecular Properties

Compound NameN-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide
PubChem CID10902707
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC NameN-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide
SMILESCC(=O)/C(=N\c1cccc(C)c1)NNc1ccccc1Cl
InChIInChI=1S/C16H16ClN3O/c1-11-6-5-7-13(10-11)18-16(12(2)21)20-19-15-9-4-3-8-14(15)17/h3-10,19H,1-2H3,(H,18,20)
InChIKeyGRDLFCOVYHDOEH-UHFFFAOYSA-N
XLogP3.88
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide?
The IUPAC name of N-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide (CID 10902707) is N-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide.
What is the SMILES notation for N-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide?
The canonical SMILES for N-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide is CC(=O)/C(=N\c1cccc(C)c1)NNc1ccccc1Cl.
What is the InChIKey of N-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide?
The InChIKey is GRDLFCOVYHDOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-11-6-5-7-13(10-11)18-16(12(2)21)20-19-15-9-4-3-8-14(15)17/h3-10,19H,1-2H3,(H,18,20).
What are the key properties of N-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide?
N-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide has a molecular weight of 301.78 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroanilino)-N'-(3-methylphenyl)-2-oxopropanimidamide is sourced from PubChem (CID 10902707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).