N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide

C22H22ClN3O2 — CID 108966983

IUPACN-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide
SMILESCC(C)(C(=O)NCCc1cccc(Cl)c1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C22H22ClN3O2/c1-22(2,20(27)25-13-11-15-6-3-9-17(23)14-15)21(28)26-18-10-4-7-16-8-5-12-24-19(16)18/h3-10,12,14H,11,13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyDDJGFXSGILEBBF-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.21
Rot. Bonds6

About N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide

N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide (PubChem CID 108966983) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide
PubChem CID108966983
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide
SMILESCC(C)(C(=O)NCCc1cccc(Cl)c1)C(=O)Nc1cccc2cccnc12
InChIInChI=1S/C22H22ClN3O2/c1-22(2,20(27)25-13-11-15-6-3-9-17(23)14-15)21(28)26-18-10-4-7-16-8-5-12-24-19(16)18/h3-10,12,14H,11,13H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyDDJGFXSGILEBBF-UHFFFAOYSA-N
XLogP4.21
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.21
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-(5-chloro-2-methylphenyl)-N'-[2-(3-chlorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108966968
N-(3-chlorophenyl)-N'-[2-(3-chlorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108966965
2,2-dimethyl-5-phenyl-N-quinolin-8-ylpentanamide
CID 132571622
N-[2-(3-chlorophenyl)ethyl]-N'-(3-methoxypropyl)-2,2-dimethylpropanediamide
CID 108959695
N-(2,4-dichlorophenyl)-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963909
4-[2-(3-chlorophenyl)ethyl]-N-quinolin-8-ylpiperazine-1-carboxamide
CID 113110970
N-[2-(3-chlorophenyl)ethyl]-N'-(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108966987
N-(5-chloro-2-methylphenyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964386
N-[2-(3-methoxyphenyl)ethyl]-N'-quinolin-8-ylpropanediamide
CID 108948737
2,2-dimethyl-N-(2-propan-2-ylphenyl)-N'-quinolin-8-ylpropanediamide
CID 108968465
2,2-dimethyl-N-quinolin-8-ylpropanamide;molecular hydrogen
CID 143593011
N-(3,5-dichlorophenyl)-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963911

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide (CID 108966983) is N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide is CC(C)(C(=O)NCCc1cccc(Cl)c1)C(=O)Nc1cccc2cccnc12.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide?
The InChIKey is DDJGFXSGILEBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-22(2,20(27)25-13-11-15-6-3-9-17(23)14-15)21(28)26-18-10-4-7-16-8-5-12-24-19(16)18/h3-10,12,14H,11,13H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide?
N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide has a molecular weight of 395.89 g/mol, XLogP of 4.21, 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]-2,2-dimethyl-N'-quinolin-8-ylpropanediamide is sourced from PubChem (CID 108966983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).