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

C23H31N3O3 — CID 76900609

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(dimethylamino)ethoxy]benzamide
SMILESCN(C)CCOc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C23H31N3O3/c1-25(2)12-13-29-22-9-5-8-19(14-22)23(28)24-15-21(27)17-26-11-10-18-6-3-4-7-20(18)16-26/h3-9,14,21,27H,10-13,15-17H2,1-2H3,(H,24,28)
InChIKeyJGIHPUJYYYKYIG-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.78
Rot. Bonds9

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(dimethylamino)ethoxy]benzamide (PubChem CID 76900609) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(dimethylamino)ethoxy]benzamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(dimethylamino)ethoxy]benzamide
PubChem CID76900609
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(dimethylamino)ethoxy]benzamide
SMILESCN(C)CCOc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C23H31N3O3/c1-25(2)12-13-29-22-9-5-8-19(14-22)23(28)24-15-21(27)17-26-11-10-18-6-3-4-7-20(18)16-26/h3-9,14,21,27H,10-13,15-17H2,1-2H3,(H,24,28)
InChIKeyJGIHPUJYYYKYIG-UHFFFAOYSA-N
XLogP1.78
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.78
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]-3-[2-(dimethylamino)ethoxy]benzamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(dimethylamino)ethoxy]benzamide (CID 76900609) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(dimethylamino)ethoxy]benzamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(dimethylamino)ethoxy]benzamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(dimethylamino)ethoxy]benzamide is CN(C)CCOc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(dimethylamino)ethoxy]benzamide?
The InChIKey is JGIHPUJYYYKYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-25(2)12-13-29-22-9-5-8-19(14-22)23(28)24-15-21(27)17-26-11-10-18-6-3-4-7-20(18)16-26/h3-9,14,21,27H,10-13,15-17H2,1-2H3,(H,24,28).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(dimethylamino)ethoxy]benzamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(dimethylamino)ethoxy]benzamide has a molecular weight of 397.52 g/mol, XLogP of 1.78, 9 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]-3-[2-(dimethylamino)ethoxy]benzamide is sourced from PubChem (CID 76900609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).