3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid

C16H21F3N2O3 — CID 122065197

IUPAC3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(CCN(C)C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O3/c1-11(15(23)24)14(22)21(8-7-20(2)3)10-12-5-4-6-13(9-12)16(17,18)19/h4-6,9,11H,7-8,10H2,1-3H3,(H,23,24)
InChIKeyGLKYFGNBWQXBJE-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.32
Rot. Bonds7

About 3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid

3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid (PubChem CID 122065197) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid
PubChem CID122065197
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(CCN(C)C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O3/c1-11(15(23)24)14(22)21(8-7-20(2)3)10-12-5-4-6-13(9-12)16(17,18)19/h4-6,9,11H,7-8,10H2,1-3H3,(H,23,24)
InChIKeyGLKYFGNBWQXBJE-UHFFFAOYSA-N
XLogP2.32
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 51097153
2-amino-N-[2-(dimethylamino)ethyl]-3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 120993063
2-tert-butylsulfanyl-N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 60598768
4-[[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]butanoic acid
CID 122021394
N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazolidine-3-carboxamide
CID 75613825
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
N-benzyl-N-[2-(dimethylamino)ethyl]-2,2,2-trifluoroacetamide
CID 60707749
N-[2-(dimethylamino)ethyl]-7-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
CID 126803408
N-[2-(dimethylamino)ethyl]-2-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 60598898
3-[ethyl-[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119191026
3-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119737530
2-methyl-N-(pyridin-2-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 75379624

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid (CID 122065197) is 3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(CCN(C)C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is GLKYFGNBWQXBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-11(15(23)24)14(22)21(8-7-20(2)3)10-12-5-4-6-13(9-12)16(17,18)19/h4-6,9,11H,7-8,10H2,1-3H3,(H,23,24).
What are the key properties of 3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid?
3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 346.35 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 122065197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).