3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide

C20H23FN2O2 — CID 120883364

IUPAC3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
SMILESCc1cc(C)cc(OCCC(=O)Nc2ccc3c(c2F)CCNC3)c1
InChIInChI=1S/C20H23FN2O2/c1-13-9-14(2)11-16(10-13)25-8-6-19(24)23-18-4-3-15-12-22-7-5-17(15)20(18)21/h3-4,9-11,22H,5-8,12H2,1-2H3,(H,23,24)
InChIKeyBOAFGNNVJMSGMV-UHFFFAOYSA-N
MW342.41 g/mol
LogP3.50
Rot. Bonds5

About 3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide

3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide (PubChem CID 120883364) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is 3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
PubChem CID120883364
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide
SMILESCc1cc(C)cc(OCCC(=O)Nc2ccc3c(c2F)CCNC3)c1
InChIInChI=1S/C20H23FN2O2/c1-13-9-14(2)11-16(10-13)25-8-6-19(24)23-18-4-3-15-12-22-7-5-17(15)20(18)21/h3-4,9-11,22H,5-8,12H2,1-2H3,(H,23,24)
InChIKeyBOAFGNNVJMSGMV-UHFFFAOYSA-N
XLogP3.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropoxy]benzamide;hydrochloride
CID 120882283
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-propan-2-yloxypropanamide
CID 120883744
2-(2,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120881318
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-methoxyphenoxy)acetamide;hydrochloride
CID 120882521
3-(2,5-dimethoxyphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
CID 120882745
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 120882354
3-(3,4-dimethoxyphenyl)sulfanyl-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
CID 120881001
2-(2-ethoxyethoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120883699
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;hydrochloride
CID 120881649
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide;hydrochloride
CID 120884035
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-N',N'-dipropylbutanediamide
CID 120883280
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide?
The IUPAC name of 3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide (CID 120883364) is 3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide.
What is the SMILES notation for 3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide?
The canonical SMILES for 3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide is Cc1cc(C)cc(OCCC(=O)Nc2ccc3c(c2F)CCNC3)c1.
What is the InChIKey of 3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide?
The InChIKey is BOAFGNNVJMSGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-13-9-14(2)11-16(10-13)25-8-6-19(24)23-18-4-3-15-12-22-7-5-17(15)20(18)21/h3-4,9-11,22H,5-8,12H2,1-2H3,(H,23,24).
What are the key properties of 3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide?
3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide has a molecular weight of 342.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenoxy)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide is sourced from PubChem (CID 120883364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).