2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C21H24ClFN2O3 — CID 55445713

IUPAC2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN(Cc2c(F)cccc2Cl)C2CC2)cc1OC
InChIInChI=1S/C21H24ClFN2O3/c1-27-19-9-6-14(10-20(19)28-2)11-24-21(26)13-25(15-7-8-15)12-16-17(22)4-3-5-18(16)23/h3-6,9-10,15H,7-8,11-13H2,1-2H3,(H,24,26)
InChIKeyXEPISZPFFONMHL-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.78
Rot. Bonds9

About 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 55445713) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID55445713
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CN(Cc2c(F)cccc2Cl)C2CC2)cc1OC
InChIInChI=1S/C21H24ClFN2O3/c1-27-19-9-6-14(10-20(19)28-2)11-24-21(26)13-25(15-7-8-15)12-16-17(22)4-3-5-18(16)23/h3-6,9-10,15H,7-8,11-13H2,1-2H3,(H,24,26)
InChIKeyXEPISZPFFONMHL-UHFFFAOYSA-N
XLogP3.78
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-6-fluorophenyl)methyl-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-methylazanium
CID 2555052
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(2,6-dimethylphenyl)acetamide
CID 17489433
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-(2,5-difluorophenyl)acetamide
CID 34717732
ethyl 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]acetate
CID 60697155
N-[(3,4-dimethoxyphenyl)methyl]-N'-[(2-fluorophenyl)methyl]propanediamide
CID 108946228
2-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 9242490
2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-[[3-(methoxymethyl)phenyl]methyl]acetamide
CID 87014264
(2-chloro-6-fluorophenyl)methyl-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-methylazanium
CID 9197331
2-[(2-chloro-6-fluorophenyl)methyl-(2,3-dimethylcyclohexyl)amino]-N-(cyanomethyl)acetamide
CID 56574719
2-[cyclopropyl-[(2-fluorophenyl)methyl]amino]-N-[(4-methylphenyl)methyl]acetamide
CID 27106162
2-[(2-chloro-6-fluorophenyl)methyl-piperidin-4-ylamino]acetamide
CID 60801937
2-(2-chloro-6-fluorophenyl)-N-cyclopropyl-N-[(2,5-dimethoxyphenyl)methyl]acetamide
CID 33078304

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 55445713) is 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CN(Cc2c(F)cccc2Cl)C2CC2)cc1OC.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is XEPISZPFFONMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O3/c1-27-19-9-6-14(10-20(19)28-2)11-24-21(26)13-25(15-7-8-15)12-16-17(22)4-3-5-18(16)23/h3-6,9-10,15H,7-8,11-13H2,1-2H3,(H,24,26).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 406.89 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl-cyclopropylamino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 55445713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).