N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide

C16H16ClN3O — CID 10040558

IUPACN'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide
SMILESCC(=O)/C(=N\Nc1ccc(Cl)cc1)N(C)c1ccccc1
InChIInChI=1S/C16H16ClN3O/c1-12(21)16(20(2)15-6-4-3-5-7-15)19-18-14-10-8-13(17)9-11-14/h3-11,18H,1-2H3/b19-16+
InChIKeyXGCNIFCCPCKZJX-KNTRCKAVSA-N
MW301.78 g/mol
LogP3.79
Rot. Bonds4

About N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide

N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide (PubChem CID 10040558) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide.

Molecular Properties

Compound NameN'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide
PubChem CID10040558
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC NameN'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide
SMILESCC(=O)/C(=N\Nc1ccc(Cl)cc1)N(C)c1ccccc1
InChIInChI=1S/C16H16ClN3O/c1-12(21)16(20(2)15-6-4-3-5-7-15)19-18-14-10-8-13(17)9-11-14/h3-11,18H,1-2H3/b19-16+
InChIKeyXGCNIFCCPCKZJX-KNTRCKAVSA-N
XLogP3.79
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.79
H-Bond Donors ≤ 51
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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Related Compounds

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4-N-(4-chlorophenyl)-2-N-methyl-2-N-phenylpyridine-2,4-dicarboxamide
CID 109091489
4-acetamido-N-methyl-N-phenylbenzamide
CID 669468
2-(4-chlorophenyl)-N-methyl-2-oxo-N-phenylacetamide
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3,5-dichloro-N-methyl-N-phenylbenzamide;ethane
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4-chloro-2-fluoro-N-methyl-N-phenylbenzamide
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CID 110301228

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide?
The IUPAC name of N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide (CID 10040558) is N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide.
What is the SMILES notation for N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide?
The canonical SMILES for N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide is CC(=O)/C(=N\Nc1ccc(Cl)cc1)N(C)c1ccccc1.
What is the InChIKey of N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide?
The InChIKey is XGCNIFCCPCKZJX-KNTRCKAVSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-12(21)16(20(2)15-6-4-3-5-7-15)19-18-14-10-8-13(17)9-11-14/h3-11,18H,1-2H3/b19-16+.
What are the key properties of N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide?
N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide has a molecular weight of 301.78 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloroanilino)-N-methyl-2-oxo-N-phenylpropanimidamide is sourced from PubChem (CID 10040558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).