N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide

C18H16ClN3O2 — CID 108968904

IUPACN-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)Nc1ccc(C#N)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H16ClN3O2/c1-18(2,17(24)22-15-6-4-3-5-14(15)19)16(23)21-13-9-7-12(11-20)8-10-13/h3-10H,1-2H3,(H,21,23)(H,22,24)
InChIKeyTWFCLOXLUWNVKD-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.82
Rot. Bonds4

About N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide

N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide (PubChem CID 108968904) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
PubChem CID108968904
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC NameN-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)Nc1ccc(C#N)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C18H16ClN3O2/c1-18(2,17(24)22-15-6-4-3-5-14(15)19)16(23)21-13-9-7-12(11-20)8-10-13/h3-10H,1-2H3,(H,21,23)(H,22,24)
InChIKeyTWFCLOXLUWNVKD-UHFFFAOYSA-N
XLogP3.82
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-2-methylphenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969063
N-(4-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969023
N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108969688
N'-(2-chlorophenyl)-N-(4-cyanophenyl)oxamide
CID 108500274
N-(4-acetylphenyl)-N'-(2-chlorophenyl)-2,2-dimethylpropanediamide
CID 108968875
N-(2-chlorophenyl)-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108968862
N-(4-cyanophenyl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
CID 108968519
N'-(3-chloro-4-fluorophenyl)-N-(2-chlorophenyl)-2,2-dimethylpropanediamide
CID 108968856
N-tert-butyl-N'-(2-chlorophenyl)-2,2-dimethylpropanediamide
CID 108965988
N-(4-cyanophenyl)-2,2-dimethyl-N'-(2-morpholin-4-ylphenyl)propanediamide
CID 108969937
N-(4-cyanophenyl)-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969446
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide?
The IUPAC name of N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide (CID 108968904) is N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide?
The canonical SMILES for N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide is CC(C)(C(=O)Nc1ccc(C#N)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide?
The InChIKey is TWFCLOXLUWNVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-18(2,17(24)22-15-6-4-3-5-14(15)19)16(23)21-13-9-7-12(11-20)8-10-13/h3-10H,1-2H3,(H,21,23)(H,22,24).
What are the key properties of N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide?
N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide has a molecular weight of 341.80 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 108968904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).