3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate

C20H31F3N2O2 — CID 110185867

IUPAC3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCCN(CC)CCNC(C(=O)OCCC(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H31F3N2O2/c1-5-25(6-2)13-12-24-18(19(26)27-14-11-15(3)4)16-7-9-17(10-8-16)20(21,22)23/h7-10,15,18,24H,5-6,11-14H2,1-4H3
InChIKeyABUBDBAXRPDXQT-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.27
Rot. Bonds11

About 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate

3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 110185867) has the molecular formula C20H31F3N2O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID110185867
Molecular FormulaC20H31F3N2O2
Molecular Weight388.47 g/mol
Exact Mass388.23
IUPAC Name3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCCN(CC)CCNC(C(=O)OCCC(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H31F3N2O2/c1-5-25(6-2)13-12-24-18(19(26)27-14-11-15(3)4)16-7-9-17(10-8-16)20(21,22)23/h7-10,15,18,24H,5-6,11-14H2,1-4H3
InChIKeyABUBDBAXRPDXQT-UHFFFAOYSA-N
XLogP4.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutyl (2R)-2-[2-(diethylamino)ethylamino]-2-phenylacetate
CID 51590030
2-methylbutyl 2-[2-(diethylamino)ethylamino]-2-(4-propan-2-ylphenyl)acetate
CID 110185768
methyl 2-[2-(diethylamino)ethylamino]-2-(4-hydroxyphenyl)acetate
CID 60993508
2-methylbutan-2-yl 2-[2-(diethylamino)ethylamino]-2-phenylacetate
CID 110185926
N-[2-(diethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3327071
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2-(diethylamino)ethylamino]-2-phenylacetamide
CID 2427757
ethyl (2R)-2-phenyl-2-[[(2S)-2-[4-(trifluoromethyl)phenyl]propyl]amino]acetate
CID 178178540
2-[2-(diethylamino)ethylamino]-2-(4-ethoxyphenyl)acetic acid
CID 60993501
N-[5-(diethylamino)pentan-2-yl]-4-(trifluoromethyl)benzamide
CID 4535202
2-[2-(diethylamino)ethylamino]-2-[4-(dimethylamino)phenyl]acetic acid
CID 84748929
ethyl 2-[2-(diethylamino)ethylamino]-2-(2-fluorophenyl)acetate
CID 60994518
decan-4-yl 2-[2-(diethylamino)ethylamino]-2-phenylacetate
CID 110186212

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate (CID 110185867) is 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate is CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is ABUBDBAXRPDXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N2O2/c1-5-25(6-2)13-12-24-18(19(26)27-14-11-15(3)4)16-7-9-17(10-8-16)20(21,22)23/h7-10,15,18,24H,5-6,11-14H2,1-4H3.
What are the key properties of 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate?
3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 388.47 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[2-(diethylamino)ethylamino]-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 110185867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).