3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide

C19H24ClFN2O2 — CID 113116812

IUPAC3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(F)c(Cl)c1)CCC1=CCCCC1
InChIInChI=1S/C19H24ClFN2O2/c1-14(24)23(11-9-15-5-3-2-4-6-15)12-10-19(25)22-16-7-8-18(21)17(20)13-16/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,22,25)
InChIKeyQTKOAXVTZKQUFA-UHFFFAOYSA-N
MW366.86 g/mol
LogP4.55
Rot. Bonds7

About 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide

3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide (PubChem CID 113116812) has the molecular formula C19H24ClFN2O2 and a molecular weight of 366.86 g/mol. Its IUPAC name is 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide
PubChem CID113116812
Molecular FormulaC19H24ClFN2O2
Molecular Weight366.86 g/mol
Exact Mass366.15
IUPAC Name3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide
SMILESCC(=O)N(CCC(=O)Nc1ccc(F)c(Cl)c1)CCC1=CCCCC1
InChIInChI=1S/C19H24ClFN2O2/c1-14(24)23(11-9-15-5-3-2-4-6-15)12-10-19(25)22-16-7-8-18(21)17(20)13-16/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,22,25)
InChIKeyQTKOAXVTZKQUFA-UHFFFAOYSA-N
XLogP4.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.86
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-methylphenyl)propanamide
CID 113116811
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(4-chlorophenyl)acetamide
CID 113159715
N-(3-chloro-4-fluorophenyl)-2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]acetamide
CID 113149187
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(2,6-dichlorophenyl)propanamide
CID 113116856
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(2,3-dichlorophenyl)propanamide
CID 113116857
2-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 113159748
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(3-chloro-4-methoxyphenyl)propanamide
CID 113121161
3-(N-acetyl-2,6-difluoroanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113135432
3-[acetyl-[2-(dimethylamino)ethyl]amino]-N-(3,4-dichlorophenyl)propanamide
CID 113117622
3-(N-acetyl-3-methylanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113123846
ethyl 2-[3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]propanoylamino]benzoate
CID 113116860
3-[acetyl(2-phenylethyl)amino]-N-(4-chlorophenyl)propanamide
CID 113120836

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide?
The IUPAC name of 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide (CID 113116812) is 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide?
The canonical SMILES for 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide is CC(=O)N(CCC(=O)Nc1ccc(F)c(Cl)c1)CCC1=CCCCC1.
What is the InChIKey of 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide?
The InChIKey is QTKOAXVTZKQUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN2O2/c1-14(24)23(11-9-15-5-3-2-4-6-15)12-10-19(25)22-16-7-8-18(21)17(20)13-16/h5,7-8,13H,2-4,6,9-12H2,1H3,(H,22,25).
What are the key properties of 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide?
3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide has a molecular weight of 366.86 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[2-(cyclohexen-1-yl)ethyl]amino]-N-(3-chloro-4-fluorophenyl)propanamide is sourced from PubChem (CID 113116812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).