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

C22H29N3O3 — CID 90328745

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)phenoxy]acetamide
SMILESCN(C)c1ccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H29N3O3/c1-24(2)19-7-9-21(10-8-19)28-16-22(27)23-13-20(26)15-25-12-11-17-5-3-4-6-18(17)14-25/h3-10,20,26H,11-16H2,1-2H3,(H,23,27)
InChIKeyBHOAFOUTWVNKQO-UHFFFAOYSA-N
MW383.49 g/mol
LogP1.67
Rot. Bonds8

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)phenoxy]acetamide (PubChem CID 90328745) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)phenoxy]acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)phenoxy]acetamide
PubChem CID90328745
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)phenoxy]acetamide
SMILESCN(C)c1ccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C22H29N3O3/c1-24(2)19-7-9-21(10-8-19)28-16-22(27)23-13-20(26)15-25-12-11-17-5-3-4-6-18(17)14-25/h3-10,20,26H,11-16H2,1-2H3,(H,23,27)
InChIKeyBHOAFOUTWVNKQO-UHFFFAOYSA-N
XLogP1.67
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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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-[4-(dimethylamino)phenoxy]acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)phenoxy]acetamide (CID 90328745) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)phenoxy]acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)phenoxy]acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)phenoxy]acetamide is CN(C)c1ccc(OCC(=O)NCC(O)CN2CCc3ccccc3C2)cc1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)phenoxy]acetamide?
The InChIKey is BHOAFOUTWVNKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-24(2)19-7-9-21(10-8-19)28-16-22(27)23-13-20(26)15-25-12-11-17-5-3-4-6-18(17)14-25/h3-10,20,26H,11-16H2,1-2H3,(H,23,27).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)phenoxy]acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)phenoxy]acetamide has a molecular weight of 383.49 g/mol, XLogP of 1.67, 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-[4-(dimethylamino)phenoxy]acetamide is sourced from PubChem (CID 90328745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).