2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide

C21H24ClN3O2 — CID 51113341

About 2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide

2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide (PubChem CID 51113341) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide
• PubChem CID: 51113341
• Molecular Formula: C21H24ClN3O2
• Molecular Weight: 385.90 g/mol
• Exact Mass: 385.16
• IUPAC Name: 2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide
• SMILES: CC(NC(=O)c1ccccc1Cl)C(=O)NCCN1CCc2ccccc2C1
• InChI: InChI=1S/C21H24ClN3O2/c1-15(24-21(27)18-8-4-5-9-19(18)22)20(26)23-11-13-25-12-10-16-6-2-3-7-17(16)14-25/h2-9,15H,10-14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: NMWNEGAHHKPPAR-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.90
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide (CID 51113341) is 2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1ccccc1Cl)C(=O)NCCN1CCc2ccccc2C1.

What is the InChIKey of 2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide?

The InChIKey is NMWNEGAHHKPPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O2/c1-15(24-21(27)18-8-4-5-9-19(18)22)20(26)23-11-13-25-12-10-16-6-2-3-7-17(16)14-25/h2-9,15H,10-14H2,1H3,(H,23,26)(H,24,27).

What are the key properties of 2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide?

2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide has a molecular weight of 385.90 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethylamino]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 51113341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).