N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide

C26H26N2O3 — CID 16943689

IUPACN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)cc1
InChIInChI=1S/C26H26N2O3/c1-2-19-8-12-24(13-9-19)31-18-25(29)27-23-11-10-20-14-15-28(17-22(20)16-23)26(30)21-6-4-3-5-7-21/h3-13,16H,2,14-15,17-18H2,1H3,(H,27,29)
InChIKeyNVXQIYHTCHAYAZ-UHFFFAOYSA-N
MW414.51 g/mol
LogP4.47
Rot. Bonds6

About N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide

N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide (PubChem CID 16943689) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide.

Molecular Properties

Compound NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide
PubChem CID16943689
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide
SMILESCCc1ccc(OCC(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)cc1
InChIInChI=1S/C26H26N2O3/c1-2-19-8-12-24(13-9-19)31-18-25(29)27-23-11-10-20-14-15-28(17-22(20)16-23)26(30)21-6-4-3-5-7-21/h3-13,16H,2,14-15,17-18H2,1H3,(H,27,29)
InChIKeyNVXQIYHTCHAYAZ-UHFFFAOYSA-N
XLogP4.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-ethylphenoxy)-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16943044
(7-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 168898310
N-[2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-(4-methylphenoxy)acetamide
CID 16943302
methyl 7-[[2-(4-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034796
N-[3-(azepane-1-carbonyl)phenyl]-2-(4-ethylphenoxy)acetamide
CID 26159338
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-fluorophenoxy)acetamide
CID 16942902
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-diethoxybenzamide
CID 16943640
N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 16943052
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethoxyphenyl)acetamide
CID 16942838
N-(1-benzoyl-2,3-dihydroindol-5-yl)-2-phenoxyacetamide
CID 112506133
tert-butyl 7-[[2-(4-fluorophenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166201712
methyl 7-[[2-(3-methylphenoxy)acetyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034795

Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide?
The IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide (CID 16943689) is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide.
What is the SMILES notation for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide?
The canonical SMILES for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide is CCc1ccc(OCC(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)cc1.
What is the InChIKey of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide?
The InChIKey is NVXQIYHTCHAYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-2-19-8-12-24(13-9-19)31-18-25(29)27-23-11-10-20-14-15-28(17-22(20)16-23)26(30)21-6-4-3-5-7-21/h3-13,16H,2,14-15,17-18H2,1H3,(H,27,29).
What are the key properties of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide?
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide has a molecular weight of 414.51 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(4-ethylphenoxy)acetamide is sourced from PubChem (CID 16943689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).