1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C21H29N7O2 — CID 111845493

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111845493) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 111845493
• Molecular Formula: C21H29N7O2
• Molecular Weight: 411.51 g/mol
• Exact Mass: 411.24
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: C/N=C(\NCCCN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H29N7O2/c1-22-20(26-15-17-4-5-18-19(14-17)30-16-29-18)23-8-3-9-27-10-12-28(13-11-27)21-24-6-2-7-25-21/h2,4-7,14H,3,8-13,15-16H2,1H3,(H2,22,23,26)
• InChIKey: KAFWMMRFHWGUIR-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 87.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.51
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111845493) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCN(c2ncccn2)CC1)NCc1ccc2c(c1)OCO2.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The InChIKey is KAFWMMRFHWGUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-22-20(26-15-17-4-5-18-19(14-17)30-16-29-18)23-8-3-9-27-10-12-28(13-11-27)21-24-6-2-7-25-21/h2,4-7,14H,3,8-13,15-16H2,1H3,(H2,22,23,26).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 411.51 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111845493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).