(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide

C22H28N2O3 — CID 9357083

About (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 9357083) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide
• PubChem CID: 9357083
• Molecular Formula: C22H28N2O3
• Molecular Weight: 368.48 g/mol
• Exact Mass: 368.21
• IUPAC Name: (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide
• SMILES: CC(C)c1ccc(NC(=O)[C@H](C)N(C)Cc2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C22H28N2O3/c1-15(2)18-6-8-19(9-7-18)23-22(25)16(3)24(4)14-17-5-10-20-21(13-17)27-12-11-26-20/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,23,25)/t16-/m0/s1
• InChIKey: UHTOSTUEOIPHFA-INIZCTEOSA-N
• XLogP: 4.04
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.48
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide?

The IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide (CID 9357083) is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide.

What is the SMILES notation for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide?

The canonical SMILES for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(NC(=O)[C@H](C)N(C)Cc2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide?

The InChIKey is UHTOSTUEOIPHFA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-15(2)18-6-8-19(9-7-18)23-22(25)16(3)24(4)14-17-5-10-20-21(13-17)27-12-11-26-20/h5-10,13,15-16H,11-12,14H2,1-4H3,(H,23,25)/t16-/m0/s1.

What are the key properties of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide?

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 368.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 9357083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).