N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide

C21H24F3NO5 — CID 10788593

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(CCN(Cc2ccc(OC)c(OC)c2)C(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C21H24F3NO5/c1-27-16-7-5-14(11-18(16)29-3)9-10-25(20(26)21(22,23)24)13-15-6-8-17(28-2)19(12-15)30-4/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyKQVNGXBGINZWAR-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.85
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 10788593) has the molecular formula C21H24F3NO5 and a molecular weight of 427.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide
PubChem CID10788593
Molecular FormulaC21H24F3NO5
Molecular Weight427.42 g/mol
Exact Mass427.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(CCN(Cc2ccc(OC)c(OC)c2)C(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C21H24F3NO5/c1-27-16-7-5-14(11-18(16)29-3)9-10-25(20(26)21(22,23)24)13-15-6-8-17(28-2)19(12-15)30-4/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyKQVNGXBGINZWAR-UHFFFAOYSA-N
XLogP3.85
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Rubemamine
CID 1042026
N-Acetyl-3,4-dimethoxyphenethylamine
CID 80465
N-(2-(3,4-Dimethoxyphenyl)ethyl)-2-(4-methoxyphenyl)acetamide
CID 4321627
Buflavine
CID 10016689
N,N-bis(3,4-dimethoxyphenethyl)-N-methylamine
CID 5714
2-Benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 35914
2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 35922
3,4-Dimethoxy-N-(phenylmethyl)benzeneacetamide
CID 2253267
(2E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 707185
N-[(3,4-dimethoxyphenyl)methyl]hexadecanamide
CID 102235522
3-(3,4-Dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)-2-propenamide
CID 1042025
alpha-(3,4-Dimethoxyphenyl)-N,N-dimethylbenzenebutanamine
CID 111122

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide (CID 10788593) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide is COc1ccc(CCN(Cc2ccc(OC)c(OC)c2)C(=O)C(F)(F)F)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is KQVNGXBGINZWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO5/c1-27-16-7-5-14(11-18(16)29-3)9-10-25(20(26)21(22,23)24)13-15-6-8-17(28-2)19(12-15)30-4/h5-8,11-12H,9-10,13H2,1-4H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 427.42 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3,4-dimethoxyphenyl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10788593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).