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

C23H26N4O3 — CID 123469784

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

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide (PubChem CID 123469784) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide
• PubChem CID: 123469784
• Molecular Formula: C23H26N4O3
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.20
• IUPAC Name: N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide
• SMILES: O=C(COc1cccc(-c2ncc[nH]2)c1)NCC(O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C23H26N4O3/c28-20(15-27-11-8-17-4-1-2-5-19(17)14-27)13-26-22(29)16-30-21-7-3-6-18(12-21)23-24-9-10-25-23/h1-7,9-10,12,20,28H,8,11,13-16H2,(H,24,25)(H,26,29)
• InChIKey: LNNSLMJKDRYZSN-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 90.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide?

The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide (CID 123469784) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide.

What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide?

The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide is O=C(COc1cccc(-c2ncc[nH]2)c1)NCC(O)CN1CCc2ccccc2C1.

What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide?

The InChIKey is LNNSLMJKDRYZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c28-20(15-27-11-8-17-4-1-2-5-19(17)14-27)13-26-22(29)16-30-21-7-3-6-18(12-21)23-24-9-10-25-23/h1-7,9-10,12,20,28H,8,11,13-16H2,(H,24,25)(H,26,29).

What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide?

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[3-(1H-imidazol-2-yl)phenoxy]acetamide has a molecular weight of 406.49 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 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-[3-(1H-imidazol-2-yl)phenoxy]acetamide is sourced from PubChem (CID 123469784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).