N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide

C21H29FN2O2 — CID 108959319

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NCCC1=CCCCC1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H29FN2O2/c1-21(2,19(25)23-14-12-16-6-4-3-5-7-16)20(26)24-15-13-17-8-10-18(22)11-9-17/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyMCAYJWONBQCUKT-UHFFFAOYSA-N
MW360.47 g/mol
LogP3.52
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide

N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide (PubChem CID 108959319) has the molecular formula C21H29FN2O2 and a molecular weight of 360.47 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
PubChem CID108959319
Molecular FormulaC21H29FN2O2
Molecular Weight360.47 g/mol
Exact Mass360.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NCCC1=CCCCC1)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H29FN2O2/c1-21(2,19(25)23-14-12-16-6-4-3-5-7-16)20(26)24-15-13-17-8-10-18(22)11-9-17/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyMCAYJWONBQCUKT-UHFFFAOYSA-N
XLogP3.52
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide
CID 113197335
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108959420
3-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 109014834
N-[2-(cyclohexen-1-yl)ethyl]-N'-cyclopropyl-2,2-dimethylpropanediamide
CID 108957378
N-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethyl-N'-[(3-methylphenyl)methyl]propanediamide
CID 108959301
N-(4-chlorophenyl)-N'-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethylpropanediamide
CID 108959378
N-butan-2-yl-N'-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethylpropanediamide
CID 108958156
N-(4-acetylphenyl)-N'-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethylpropanediamide
CID 108959402
N-[2-(cyclohexen-1-yl)ethyl]-2-(6-fluoro-1H-indol-3-yl)-2-methylpropanamide
CID 113210295
3-amino-N-[2-(cyclohexen-1-yl)ethyl]-2,2,3-trimethylbutanamide
CID 65264692
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2,3-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108959365
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109364552

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide (CID 108959319) is N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide is CC(C)(C(=O)NCCC1=CCCCC1)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide?
The InChIKey is MCAYJWONBQCUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O2/c1-21(2,19(25)23-14-12-16-6-4-3-5-7-16)20(26)24-15-13-17-8-10-18(22)11-9-17/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide?
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide has a molecular weight of 360.47 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 108959319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).