2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide

C21H18N4O — CID 4843986

IUPAC2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide
SMILESCc1cccc(C)c1NC(=O)C(C#N)=NNc1ccc2ccccc2c1
InChIInChI=1S/C21H18N4O/c1-14-6-5-7-15(2)20(14)23-21(26)19(13-22)25-24-18-11-10-16-8-3-4-9-17(16)12-18/h3-12,24H,1-2H3,(H,23,26)
InChIKeyOYAFPWTXYVNXEG-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.39
Rot. Bonds4

About 2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide

2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide (PubChem CID 4843986) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide
PubChem CID4843986
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide
SMILESCc1cccc(C)c1NC(=O)C(C#N)=NNc1ccc2ccccc2c1
InChIInChI=1S/C21H18N4O/c1-14-6-5-7-15(2)20(14)23-21(26)19(13-22)25-24-18-11-10-16-8-3-4-9-17(16)12-18/h3-12,24H,1-2H3,(H,23,26)
InChIKeyOYAFPWTXYVNXEG-UHFFFAOYSA-N
XLogP4.39
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-N-(3-methoxyanilino)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-2-oxoethanimidoyl cyanide
CID 56692572
(Z)-2-cyano-N-(2-methylphenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108821488
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
N-naphthalen-2-yl-2-oxopropanehydrazonoyl chloride
CID 172879202
N-anilino-2-oxopropanimidoyl cyanide
CID 830615
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
(1Z)-2-amino-N-[2-[(2,6-dimethylphenyl)carbamoyl]anilino]-2-iminoethanimidoyl cyanide
CID 172976713
(1E)-2-(2,6-diethylanilino)-2-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethanimidoyl cyanide
CID 6389063
N-(4-methylanilino)-2-oxopropanimidoyl cyanide
CID 563292
1-(3,4-dimethylphenyl)-3-naphthalen-2-ylurea
CID 108894077
N-(2,6-dimethylphenyl)-N'-(2,4,6-trimethylphenyl)oxamide
CID 108512317
ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
CID 4597712

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide?
The IUPAC name of 2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide (CID 4843986) is 2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for 2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for 2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide is Cc1cccc(C)c1NC(=O)C(C#N)=NNc1ccc2ccccc2c1.
What is the InChIKey of 2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide?
The InChIKey is OYAFPWTXYVNXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-14-6-5-7-15(2)20(14)23-21(26)19(13-22)25-24-18-11-10-16-8-3-4-9-17(16)12-18/h3-12,24H,1-2H3,(H,23,26).
What are the key properties of 2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide?
2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide has a molecular weight of 342.40 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylanilino)-N-(naphthalen-2-ylamino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 4843986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).