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

C17H14ClN3O — CID 10041172

IUPACN-(2-chloroanilino)-N'-(3-ethynylphenyl)-2-oxopropanimidamide
SMILESC#Cc1cccc(/N=C(/NNc2ccccc2Cl)C(C)=O)c1
InChIInChI=1S/C17H14ClN3O/c1-3-13-7-6-8-14(11-13)19-17(12(2)22)21-20-16-10-5-4-9-15(16)18/h1,4-11,20H,2H3,(H,19,21)
InChIKeyMLMCHYWFIKCBNQ-UHFFFAOYSA-N
MW311.77 g/mol
LogP3.56
Rot. Bonds4

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

N-(2-chloroanilino)-N'-(3-ethynylphenyl)-2-oxopropanimidamide (PubChem CID 10041172) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is N-(2-chloroanilino)-N'-(3-ethynylphenyl)-2-oxopropanimidamide.

Molecular Properties

Compound NameN-(2-chloroanilino)-N'-(3-ethynylphenyl)-2-oxopropanimidamide
PubChem CID10041172
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC NameN-(2-chloroanilino)-N'-(3-ethynylphenyl)-2-oxopropanimidamide
SMILESC#Cc1cccc(/N=C(/NNc2ccccc2Cl)C(C)=O)c1
InChIInChI=1S/C17H14ClN3O/c1-3-13-7-6-8-14(11-13)19-17(12(2)22)21-20-16-10-5-4-9-15(16)18/h1,4-11,20H,2H3,(H,19,21)
InChIKeyMLMCHYWFIKCBNQ-UHFFFAOYSA-N
XLogP3.56
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.56
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroanilino)-N'-(3-ethynylphenyl)-2-oxopropanimidamide?
The IUPAC name of N-(2-chloroanilino)-N'-(3-ethynylphenyl)-2-oxopropanimidamide (CID 10041172) is N-(2-chloroanilino)-N'-(3-ethynylphenyl)-2-oxopropanimidamide.
What is the SMILES notation for N-(2-chloroanilino)-N'-(3-ethynylphenyl)-2-oxopropanimidamide?
The canonical SMILES for N-(2-chloroanilino)-N'-(3-ethynylphenyl)-2-oxopropanimidamide is C#Cc1cccc(/N=C(/NNc2ccccc2Cl)C(C)=O)c1.
What is the InChIKey of N-(2-chloroanilino)-N'-(3-ethynylphenyl)-2-oxopropanimidamide?
The InChIKey is MLMCHYWFIKCBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O/c1-3-13-7-6-8-14(11-13)19-17(12(2)22)21-20-16-10-5-4-9-15(16)18/h1,4-11,20H,2H3,(H,19,21).
What are the key properties of N-(2-chloroanilino)-N'-(3-ethynylphenyl)-2-oxopropanimidamide?
N-(2-chloroanilino)-N'-(3-ethynylphenyl)-2-oxopropanimidamide has a molecular weight of 311.77 g/mol, XLogP of 3.56, 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-ethynylphenyl)-2-oxopropanimidamide is sourced from PubChem (CID 10041172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).