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

C19H28N2O4 — CID 90328749

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide
SMILESO=C(COC1CCOCC1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C19H28N2O4/c22-17(11-20-19(23)14-25-18-6-9-24-10-7-18)13-21-8-5-15-3-1-2-4-16(15)12-21/h1-4,17-18,22H,5-14H2,(H,20,23)
InChIKeyWBVGGTMTXMZZOW-UHFFFAOYSA-N
MW348.44 g/mol
LogP0.72
Rot. Bonds7

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide (PubChem CID 90328749) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide
PubChem CID90328749
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide
SMILESO=C(COC1CCOCC1)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C19H28N2O4/c22-17(11-20-19(23)14-25-18-6-9-24-10-7-18)13-21-8-5-15-3-1-2-4-16(15)12-21/h1-4,17-18,22H,5-14H2,(H,20,23)
InChIKeyWBVGGTMTXMZZOW-UHFFFAOYSA-N
XLogP0.72
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide (CID 90328749) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide is O=C(COC1CCOCC1)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide?
The InChIKey is WBVGGTMTXMZZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c22-17(11-20-19(23)14-25-18-6-9-24-10-7-18)13-21-8-5-15-3-1-2-4-16(15)12-21/h1-4,17-18,22H,5-14H2,(H,20,23).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yloxy)acetamide has a molecular weight of 348.44 g/mol, XLogP of 0.72, 7 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-(oxan-4-yloxy)acetamide is sourced from PubChem (CID 90328749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).