N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide

C21H26N2O4 — CID 90328740

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H26N2O4/c1-26-19-8-4-5-9-20(19)27-15-21(25)22-12-18(24)14-23-11-10-16-6-2-3-7-17(16)13-23/h2-9,18,24H,10-15H2,1H3,(H,22,25)
InChIKeyNULKXNMSJKHHEP-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.61
Rot. Bonds8

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide (PubChem CID 90328740) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
PubChem CID90328740
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H26N2O4/c1-26-19-8-4-5-9-20(19)27-15-21(25)22-12-18(24)14-23-11-10-16-6-2-3-7-17(16)13-23/h2-9,18,24H,10-15H2,1H3,(H,22,25)
InChIKeyNULKXNMSJKHHEP-UHFFFAOYSA-N
XLogP1.61
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840925
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 40840923
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[2-(dimethylamino)ethyl-methylsulfamoyl]phenoxy]acetamide
CID 123353082
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[[4-(1-hydroxyethylamino)-3-pyridinyl]oxy]acetamide
CID 138482577
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-[(3S)-piperidin-3-yl]phenoxy]acetamide
CID 118547138
N-[(2R)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-[2-(dimethylsulfamoyl)phenoxy]acetamide
CID 76902417
N-[(2S)-3-(1,3-dihydroisoindol-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide;sulfane
CID 160757200
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-3-ylethyl]-2-(2-methoxyphenoxy)acetamide
CID 30605386
N-(2-hydroxypentyl)-2-(2-methoxyphenoxy)acetamide
CID 115700511
N-(2-hydroxy-4-methylpentyl)-2-(2-methoxyphenoxy)acetamide
CID 103770844
N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[2-(1-methylpiperidin-3-yl)-3-(methylsulfonylmethyl)phenoxy]acetamide
CID 118547120

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide (CID 90328740) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide is COc1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide?
The InChIKey is NULKXNMSJKHHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-26-19-8-4-5-9-20(19)27-15-21(25)22-12-18(24)14-23-11-10-16-6-2-3-7-17(16)13-23/h2-9,18,24H,10-15H2,1H3,(H,22,25).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide has a molecular weight of 370.45 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 90328740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).