1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine

C21H24N2O5 — CID 51689207

About 1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine

1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine (PubChem CID 51689207) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine.

Molecular Properties

• Compound Name: 1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine
• PubChem CID: 51689207
• Molecular Formula: C21H24N2O5
• Molecular Weight: 384.43 g/mol
• Exact Mass: 384.17
• IUPAC Name: 1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine
• SMILES: COc1ccc(CNCC2=NO[C@H](Cc3cc(OC)c4c(c3)OCO4)C2)cc1
• InChI: InChI=1S/C21H24N2O5/c1-24-17-5-3-14(4-6-17)11-22-12-16-10-18(28-23-16)7-15-8-19(25-2)21-20(9-15)26-13-27-21/h3-6,8-9,18,22H,7,10-13H2,1-2H3/t18-/m1/s1
• InChIKey: CVFBJRSNXBLNBR-GOSISDBHSA-N
• XLogP: 2.91
• TPSA: 70.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.43
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine?

The IUPAC name of 1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine (CID 51689207) is 1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine.

What is the SMILES notation for 1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine?

The canonical SMILES for 1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine is COc1ccc(CNCC2=NO[C@H](Cc3cc(OC)c4c(c3)OCO4)C2)cc1.

What is the InChIKey of 1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine?

The InChIKey is CVFBJRSNXBLNBR-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-24-17-5-3-14(4-6-17)11-22-12-16-10-18(28-23-16)7-15-8-19(25-2)21-20(9-15)26-13-27-21/h3-6,8-9,18,22H,7,10-13H2,1-2H3/t18-/m1/s1.

What are the key properties of 1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine?

1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine has a molecular weight of 384.43 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5R)-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 51689207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).