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

C22H26N2O6 — CID 26413867

IUPAC1-[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CNCC2=NO[C@H](Cc3cc(OC)c4c(c3OC)OCO4)C2)cc1
InChIInChI=1S/C22H26N2O6/c1-25-17-6-4-14(5-7-17)11-23-12-16-10-18(30-24-16)8-15-9-19(26-2)21-22(20(15)27-3)29-13-28-21/h4-7,9,18,23H,8,10-13H2,1-3H3/t18-/m1/s1
InChIKeySGKRLRARCDKAPH-GOSISDBHSA-N
MW414.46 g/mol
LogP2.92
Rot. Bonds9

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

1-[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine (PubChem CID 26413867) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine
PubChem CID26413867
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name1-[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CNCC2=NO[C@H](Cc3cc(OC)c4c(c3OC)OCO4)C2)cc1
InChIInChI=1S/C22H26N2O6/c1-25-17-6-4-14(5-7-17)11-23-12-16-10-18(30-24-16)8-15-9-19(26-2)21-22(20(15)27-3)29-13-28-21/h4-7,9,18,23H,8,10-13H2,1-3H3/t18-/m1/s1
InChIKeySGKRLRARCDKAPH-GOSISDBHSA-N
XLogP2.92
TPSA79.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-[(4,7-dimethoxy-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-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine (CID 26413867) is 1-[(5R)-5-[(4,7-dimethoxy-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-[(4,7-dimethoxy-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-[(4,7-dimethoxy-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(c3OC)OCO4)C2)cc1.
What is the InChIKey of 1-[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
The InChIKey is SGKRLRARCDKAPH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-25-17-6-4-14(5-7-17)11-23-12-16-10-18(30-24-16)8-15-9-19(26-2)21-22(20(15)27-3)29-13-28-21/h4-7,9,18,23H,8,10-13H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine?
1-[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine has a molecular weight of 414.46 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 26413867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).