N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide

C20H20ClN3O2 — CID 108966987

IUPACN-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NCCc1cccc(Cl)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H20ClN3O2/c1-20(2,19(26)24-17-8-4-6-15(12-17)13-22)18(25)23-10-9-14-5-3-7-16(21)11-14/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyBJTAFQCXJNYVHW-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.54
Rot. Bonds6

About N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide

N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide (PubChem CID 108966987) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide
PubChem CID108966987
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NCCc1cccc(Cl)c1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H20ClN3O2/c1-20(2,19(26)24-17-8-4-6-15(12-17)13-22)18(25)23-10-9-14-5-3-7-16(21)11-14/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyBJTAFQCXJNYVHW-UHFFFAOYSA-N
XLogP3.54
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.54
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-chlorophenyl)-N'-[2-(3-chlorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108966965
N-(3-cyanophenyl)-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964248
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159
N-(5-chloro-2-methylphenyl)-N'-[2-(3-chlorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108966968
N-(3,5-dichlorophenyl)-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963911
N-[2-(3-chlorophenyl)ethyl]-3-cyanobenzamide
CID 31251030
3-(3-cyanoanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82820785
N-[2-(3-chlorophenyl)ethyl]-N'-(3-methoxypropyl)-2,2-dimethylpropanediamide
CID 108959695
N-(3-cyanophenyl)-2,2-dimethyl-N'-(2-morpholin-4-ylethyl)propanediamide
CID 108960490
N-(3-cyanophenyl)-N'-(2,6-diethylphenyl)-2,2-dimethylpropanediamide
CID 108968587
N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide
CID 108965790
N-(3-cyanophenyl)-N'-(3-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969395

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide (CID 108966987) is N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide is CC(C)(C(=O)NCCc1cccc(Cl)c1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide?
The InChIKey is BJTAFQCXJNYVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-20(2,19(26)24-17-8-4-6-15(12-17)13-22)18(25)23-10-9-14-5-3-7-16(21)11-14/h3-8,11-12H,9-10H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide?
N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide has a molecular weight of 369.85 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 108966987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).