N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide

C20H23FN2O2 — CID 37496065

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCN2CCc3ccccc3C2)cc1F
InChIInChI=1S/C20H23FN2O2/c1-25-19-7-6-15(12-18(19)21)13-20(24)22-9-11-23-10-8-16-4-2-3-5-17(16)14-23/h2-7,12H,8-11,13-14H2,1H3,(H,22,24)
InChIKeySIMJPWUBXIDCHQ-UHFFFAOYSA-N
MW342.41 g/mol
LogP2.55
Rot. Bonds6

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide (PubChem CID 37496065) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
PubChem CID37496065
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NCCN2CCc3ccccc3C2)cc1F
InChIInChI=1S/C20H23FN2O2/c1-25-19-7-6-15(12-18(19)21)13-20(24)22-9-11-23-10-8-16-4-2-3-5-17(16)14-23/h2-7,12H,8-11,13-14H2,1H3,(H,22,24)
InChIKeySIMJPWUBXIDCHQ-UHFFFAOYSA-N
XLogP2.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]ethanamine
CID 78877945
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
CID 37096433
(E)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3-fluoro-4-methoxyphenyl)prop-2-enamide
CID 37496007
2-(3-fluoro-4-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119390744
2-(3-fluoro-4-methoxyphenyl)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143639
2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 87008728
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111055532
N-[2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16889197
N-[2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 16809519
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667253
2-(3-fluoro-4-methoxyphenyl)-N-(3-methoxypropyl)acetamide
CID 110766984
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 78865957

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide (CID 37496065) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide is COc1ccc(CC(=O)NCCN2CCc3ccccc3C2)cc1F.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
The InChIKey is SIMJPWUBXIDCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-25-19-7-6-15(12-18(19)21)13-20(24)22-9-11-23-10-8-16-4-2-3-5-17(16)14-23/h2-7,12H,8-11,13-14H2,1H3,(H,22,24).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide has a molecular weight of 342.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 37496065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).