N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine

C21H29N3O3 — CID 43818620

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 43818620) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
• PubChem CID: 43818620
• Molecular Formula: C21H29N3O3
• Molecular Weight: 371.48 g/mol
• Exact Mass: 371.22
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
• SMILES: CCCn1ncc(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)c1C
• InChI: InChI=1S/C21H29N3O3/c1-3-8-24-16(2)18(11-22-24)13-23(14-19-5-4-9-25-19)12-17-6-7-20-21(10-17)27-15-26-20/h6-7,10-11,19H,3-5,8-9,12-15H2,1-2H3
• InChIKey: FXQQCEZPXPGPPB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 48.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.48
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 43818620) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is CCCn1ncc(CN(Cc2ccc3c(c2)OCO3)CC2CCCO2)c1C.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?

The InChIKey is FXQQCEZPXPGPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-3-8-24-16(2)18(11-22-24)13-23(14-19-5-4-9-25-19)12-17-6-7-20-21(10-17)27-15-26-20/h6-7,10-11,19H,3-5,8-9,12-15H2,1-2H3.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 371.48 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 43818620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).