N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide

C19H19N3O2 — CID 108967624

IUPACN-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide
SMILESCN(C(=O)C(C)(C)C(=O)Nc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C19H19N3O2/c1-19(2,18(24)22(3)16-7-5-4-6-8-16)17(23)21-15-11-9-14(13-20)10-12-15/h4-12H,1-3H3,(H,21,23)
InChIKeyBBQHMKZPNOBPAE-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.19
Rot. Bonds4

About N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide

N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide (PubChem CID 108967624) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide
PubChem CID108967624
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC NameN-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide
SMILESCN(C(=O)C(C)(C)C(=O)Nc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C19H19N3O2/c1-19(2,18(24)22(3)16-7-5-4-6-8-16)17(23)21-15-11-9-14(13-20)10-12-15/h4-12H,1-3H3,(H,21,23)
InChIKeyBBQHMKZPNOBPAE-UHFFFAOYSA-N
XLogP3.19
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.19
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-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441
N-(4-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969023
N-(1,3-benzodioxol-5-yl)-N',2,2-trimethyl-N'-phenylpropanediamide
CID 108967602
N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108968904
N-(4-cyanophenyl)-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide
CID 108960346
N-(4-cyanophenyl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
CID 108968519
N-(4-cyanophenyl)-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969446
N-(4-cyanophenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429961
N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454
N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108969688
2-amino-N-(4-cyanophenyl)-N,2-dimethylpropanamide
CID 62983360
2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62822509

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide?
The IUPAC name of N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide (CID 108967624) is N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide.
What is the SMILES notation for N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide?
The canonical SMILES for N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide is CN(C(=O)C(C)(C)C(=O)Nc1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide?
The InChIKey is BBQHMKZPNOBPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-19(2,18(24)22(3)16-7-5-4-6-8-16)17(23)21-15-11-9-14(13-20)10-12-15/h4-12H,1-3H3,(H,21,23).
What are the key properties of N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide?
N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide has a molecular weight of 321.38 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-N',2,2-trimethyl-N'-phenylpropanediamide is sourced from PubChem (CID 108967624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).