N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide

C16H21N3O2 — CID 108965790

IUPACN-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide
SMILESCCN(CC)C(=O)C(C)(C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H21N3O2/c1-5-19(6-2)15(21)16(3,4)14(20)18-13-9-7-8-12(10-13)11-17/h7-10H,5-6H2,1-4H3,(H,18,20)
InChIKeyTZONWGITYPNPQE-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.39
Rot. Bonds5

About N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide

N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide (PubChem CID 108965790) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide
PubChem CID108965790
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide
SMILESCCN(CC)C(=O)C(C)(C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C16H21N3O2/c1-5-19(6-2)15(21)16(3,4)14(20)18-13-9-7-8-12(10-13)11-17/h7-10H,5-6H2,1-4H3,(H,18,20)
InChIKeyTZONWGITYPNPQE-UHFFFAOYSA-N
XLogP2.39
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
N-(3-cyanophenyl)-N'-(2,6-diethylphenyl)-2,2-dimethylpropanediamide
CID 108968587
N-butan-2-yl-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108958336
2-amino-N-(3-cyanophenyl)-2-methylbutanamide
CID 79796861
N-(3-cyanophenyl)-N'-(3-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969395
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
CID 61010490
2-[[2-(tert-butylamino)-2-oxoethyl]-ethylamino]-N-(3-cyanophenyl)acetamide
CID 8796170
N-(3-cyanophenyl)-2-(diethylamino)propanamide
CID 43176773
N-(3-cyanophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964248
N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108966987

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide?
The IUPAC name of N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide (CID 108965790) is N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide?
The canonical SMILES for N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide is CCN(CC)C(=O)C(C)(C)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide?
The InChIKey is TZONWGITYPNPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-5-19(6-2)15(21)16(3,4)14(20)18-13-9-7-8-12(10-13)11-17/h7-10H,5-6H2,1-4H3,(H,18,20).
What are the key properties of N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide?
N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide has a molecular weight of 287.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide is sourced from PubChem (CID 108965790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).