N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide

C21H25NO3 — CID 90635698

IUPACN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide
SMILESCCOc1ccc(CC(=O)N(C)CC2Cc3ccccc3CO2)cc1
InChIInChI=1S/C21H25NO3/c1-3-24-19-10-8-16(9-11-19)12-21(23)22(2)14-20-13-17-6-4-5-7-18(17)15-25-20/h4-11,20H,3,12-15H2,1-2H3
InChIKeyQMCFKEAGALIXGL-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.23
Rot. Bonds6

About N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide

N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide (PubChem CID 90635698) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide
PubChem CID90635698
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC NameN-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide
SMILESCCOc1ccc(CC(=O)N(C)CC2Cc3ccccc3CO2)cc1
InChIInChI=1S/C21H25NO3/c1-3-24-19-10-8-16(9-11-19)12-21(23)22(2)14-20-13-17-6-4-5-7-18(17)15-25-20/h4-11,20H,3,12-15H2,1-2H3
InChIKeyQMCFKEAGALIXGL-UHFFFAOYSA-N
XLogP3.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 91626598
1-[[(3R)-3,4-dihydro-1H-isochromen-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
CID 100752406
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-4-(4-hydroxyphenyl)-N-methylbutanamide
CID 166365166
benzyl N-[2-[3,4-dihydro-1H-isochromen-3-ylmethyl(methyl)amino]-2-oxoethyl]carbamate
CID 90635787
1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methyl-3-propylurea
CID 90635908
2-chloro-N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methylbenzamide
CID 90635647
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2,2-diphenylacetamide
CID 90635704
3-cyclohexyl-1-(3,4-dihydro-1H-isochromen-3-ylmethyl)-1-methylurea
CID 90635862
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
CID 90635834
2-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 60652463
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyloxolane-3-carboxamide
CID 90635825
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-N-methyl-3-(trifluoromethoxy)benzamide
CID 90635820

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide (CID 90635698) is N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide is CCOc1ccc(CC(=O)N(C)CC2Cc3ccccc3CO2)cc1.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide?
The InChIKey is QMCFKEAGALIXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-24-19-10-8-16(9-11-19)12-21(23)22(2)14-20-13-17-6-4-5-7-18(17)15-25-20/h4-11,20H,3,12-15H2,1-2H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide?
N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide has a molecular weight of 339.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-3-ylmethyl)-2-(4-ethoxyphenyl)-N-methylacetamide is sourced from PubChem (CID 90635698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).