N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide

C20H22F3N3O2 — CID 120604289

IUPACN-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide
SMILESCC(CC(=O)Nc1ccccc1C(=O)NCCN)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3N3O2/c1-13(14-6-2-4-8-16(14)20(21,22)23)12-18(27)26-17-9-5-3-7-15(17)19(28)25-11-10-24/h2-9,13H,10-12,24H2,1H3,(H,25,28)(H,26,27)
InChIKeyNZKIHNLLTDZSGM-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.53
Rot. Bonds7

About N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide

N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide (PubChem CID 120604289) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide
PubChem CID120604289
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC NameN-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide
SMILESCC(CC(=O)Nc1ccccc1C(=O)NCCN)c1ccccc1C(F)(F)F
InChIInChI=1S/C20H22F3N3O2/c1-13(14-6-2-4-8-16(14)20(21,22)23)12-18(27)26-17-9-5-3-7-15(17)19(28)25-11-10-24/h2-9,13H,10-12,24H2,1H3,(H,25,28)(H,26,27)
InChIKeyNZKIHNLLTDZSGM-UHFFFAOYSA-N
XLogP3.53
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminoethyl)-2-(3-phenylbutanoylamino)benzamide
CID 120604234
N-(3-aminopropyl)-3-[2-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119408524
N-(2-aminoethyl)-2-(3,5-dimethylhexanoylamino)benzamide
CID 120603507
N-(2-aminoethyl)-2-[3-(4-methoxyphenyl)butanoylamino]benzamide
CID 120603471
2-methyl-3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]propanoic acid
CID 119237428
N-(2-aminoethyl)-2-(4,4-dimethylpentanoylamino)benzamide
CID 120604437
N-(2-aminoethyl)-2-(2,2,2-trifluoroethylcarbamoylamino)benzamide
CID 107000067
N-(2-aminoethyl)-2-[[2-(2-tert-butylphenoxy)acetyl]amino]benzamide;hydrochloride
CID 120603710
N-(2-aminoethyl)-2-[[2-[methyl(propan-2-yl)amino]acetyl]amino]benzamide;dihydrochloride
CID 120603824
N-(2-aminoethyl)-2-[(2-tert-butylsulfanylacetyl)amino]benzamide;hydrochloride
CID 120604222
N-[3-(aminomethyl)pentan-3-yl]-3-[2-(trifluoromethyl)phenyl]butanamide
CID 119571655
3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221373

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide?
The IUPAC name of N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide (CID 120604289) is N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide is CC(CC(=O)Nc1ccccc1C(=O)NCCN)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide?
The InChIKey is NZKIHNLLTDZSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c1-13(14-6-2-4-8-16(14)20(21,22)23)12-18(27)26-17-9-5-3-7-15(17)19(28)25-11-10-24/h2-9,13H,10-12,24H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide?
N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide has a molecular weight of 393.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[3-[2-(trifluoromethyl)phenyl]butanoylamino]benzamide is sourced from PubChem (CID 120604289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).