4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide

C24H31N3O3 — CID 118552520

IUPAC4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(OCCN2CCC2)cc1
InChIInChI=1S/C24H31N3O3/c28-22(18-27-13-10-19-4-1-2-5-21(19)17-27)16-25-24(29)20-6-8-23(9-7-20)30-15-14-26-11-3-12-26/h1-2,4-9,22,28H,3,10-18H2,(H,25,29)/t22-/m0/s1
InChIKeyXUQYPUSLSFDHIC-QFIPXVFZSA-N
MW409.53 g/mol
LogP1.92
Rot. Bonds9

About 4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide

4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide (PubChem CID 118552520) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide.

Molecular Properties

Compound Name4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
PubChem CID118552520
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
SMILESO=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(OCCN2CCC2)cc1
InChIInChI=1S/C24H31N3O3/c28-22(18-27-13-10-19-4-1-2-5-21(19)17-27)16-25-24(29)20-6-8-23(9-7-20)30-15-14-26-11-3-12-26/h1-2,4-9,22,28H,3,10-18H2,(H,25,29)/t22-/m0/s1
InChIKeyXUQYPUSLSFDHIC-QFIPXVFZSA-N
XLogP1.92
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
The IUPAC name of 4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide (CID 118552520) is 4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide.
What is the SMILES notation for 4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
The canonical SMILES for 4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide is O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(OCCN2CCC2)cc1.
What is the InChIKey of 4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
The InChIKey is XUQYPUSLSFDHIC-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O3/c28-22(18-27-13-10-19-4-1-2-5-21(19)17-27)16-25-24(29)20-6-8-23(9-7-20)30-15-14-26-11-3-12-26/h1-2,4-9,22,28H,3,10-18H2,(H,25,29)/t22-/m0/s1.
What are the key properties of 4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide?
4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide has a molecular weight of 409.53 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-1-yl)ethoxy]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide is sourced from PubChem (CID 118552520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).