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

C22H27N3O4 — CID 90328747

IUPAC2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
SMILESCC(=O)Nc1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H27N3O4/c1-16(26)24-20-8-4-5-9-21(20)29-15-22(28)23-12-19(27)14-25-11-10-17-6-2-3-7-18(17)13-25/h2-9,19,27H,10-15H2,1H3,(H,23,28)(H,24,26)
InChIKeyHHAUCTVMLLZAHO-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.56
Rot. Bonds8

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

2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide (PubChem CID 90328747) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide.

Molecular Properties

Compound Name2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
PubChem CID90328747
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
SMILESCC(=O)Nc1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H27N3O4/c1-16(26)24-20-8-4-5-9-21(20)29-15-22(28)23-12-19(27)14-25-11-10-17-6-2-3-7-18(17)13-25/h2-9,19,27H,10-15H2,1H3,(H,23,28)(H,24,26)
InChIKeyHHAUCTVMLLZAHO-UHFFFAOYSA-N
XLogP1.56
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide?
The IUPAC name of 2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide (CID 90328747) is 2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide.
What is the SMILES notation for 2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide?
The canonical SMILES for 2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide is CC(=O)Nc1ccccc1OCC(=O)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide?
The InChIKey is HHAUCTVMLLZAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-16(26)24-20-8-4-5-9-21(20)29-15-22(28)23-12-19(27)14-25-11-10-17-6-2-3-7-18(17)13-25/h2-9,19,27H,10-15H2,1H3,(H,23,28)(H,24,26).
What are the key properties of 2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide?
2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide has a molecular weight of 397.48 g/mol, XLogP of 1.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetamidophenoxy)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide is sourced from PubChem (CID 90328747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).