1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea

C22H28BrN3O2 — CID 146147754

About 1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea

1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea (PubChem CID 146147754) has the molecular formula C22H28BrN3O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is 1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea.

Molecular Properties

• Compound Name: 1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea
• PubChem CID: 146147754
• Molecular Formula: C22H28BrN3O2
• Molecular Weight: 446.39 g/mol
• Exact Mass: 445.14
• IUPAC Name: 1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea
• SMILES: Cc1c(Br)cccc1CCNC(=O)NC[C@@H](O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C22H28BrN3O2/c1-16-17(7-4-8-21(16)23)9-11-24-22(28)25-13-20(27)15-26-12-10-18-5-2-3-6-19(18)14-26/h2-8,20,27H,9-15H2,1H3,(H2,24,25,28)/t20-/m1/s1
• InChIKey: IPMRTRPJMBACTM-HXUWFJFHSA-N
• XLogP: 3.02
• TPSA: 64.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.39
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea?

The IUPAC name of 1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea (CID 146147754) is 1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea.

What is the SMILES notation for 1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea?

The canonical SMILES for 1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea is Cc1c(Br)cccc1CCNC(=O)NC[C@@H](O)CN1CCc2ccccc2C1.

What is the InChIKey of 1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea?

The InChIKey is IPMRTRPJMBACTM-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28BrN3O2/c1-16-17(7-4-8-21(16)23)9-11-24-22(28)25-13-20(27)15-26-12-10-18-5-2-3-6-19(18)14-26/h2-8,20,27H,9-15H2,1H3,(H2,24,25,28)/t20-/m1/s1.

What are the key properties of 1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea?

1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea has a molecular weight of 446.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea is sourced from PubChem (CID 146147754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).