N-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide

C20H19N5O — CID 68913055

IUPACN-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide
SMILESCC(C)(C)C(=O)/C(=N\c1ccc(C#N)cc1)NNc1ccc(C#N)cc1
InChIInChI=1S/C20H19N5O/c1-20(2,3)18(26)19(23-16-8-4-14(12-21)5-9-16)25-24-17-10-6-15(13-22)7-11-17/h4-11,24H,1-3H3,(H,23,25)
InChIKeyFQUJIGFFDJVMSZ-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.69
Rot. Bonds4

About N-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide

N-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide (PubChem CID 68913055) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is N-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide.

Molecular Properties

Compound NameN-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide
PubChem CID68913055
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC NameN-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide
SMILESCC(C)(C)C(=O)/C(=N\c1ccc(C#N)cc1)NNc1ccc(C#N)cc1
InChIInChI=1S/C20H19N5O/c1-20(2,3)18(26)19(23-16-8-4-14(12-21)5-9-16)25-24-17-10-6-15(13-22)7-11-17/h4-11,24H,1-3H3,(H,23,25)
InChIKeyFQUJIGFFDJVMSZ-UHFFFAOYSA-N
XLogP3.69
TPSA101.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide?
The IUPAC name of N-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide (CID 68913055) is N-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide.
What is the SMILES notation for N-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide?
The canonical SMILES for N-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide is CC(C)(C)C(=O)/C(=N\c1ccc(C#N)cc1)NNc1ccc(C#N)cc1.
What is the InChIKey of N-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide?
The InChIKey is FQUJIGFFDJVMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-20(2,3)18(26)19(23-16-8-4-14(12-21)5-9-16)25-24-17-10-6-15(13-22)7-11-17/h4-11,24H,1-3H3,(H,23,25).
What are the key properties of N-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide?
N-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide has a molecular weight of 345.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanoanilino)-N'-(4-cyanophenyl)-3,3-dimethyl-2-oxobutanimidamide is sourced from PubChem (CID 68913055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).