2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

C23H31N7O — CID 111603813

About 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (PubChem CID 111603813) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• PubChem CID: 111603813
• Molecular Formula: C23H31N7O
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.26
• IUPAC Name: 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
• SMILES: C/N=C(\NCCCN1CCN(c2ncccn2)CC1)NCc1oc2ccccc2c1C
• InChI: InChI=1S/C23H31N7O/c1-18-19-7-3-4-8-20(19)31-21(18)17-28-22(24-2)25-11-6-12-29-13-15-30(16-14-29)23-26-9-5-10-27-23/h3-5,7-10H,6,11-17H2,1-2H3,(H2,24,25,28)
• InChIKey: UKAIUZPMZSKGPA-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 81.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine?

The IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine (CID 111603813) is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine.

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

The canonical SMILES for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is C/N=C(\NCCCN1CCN(c2ncccn2)CC1)NCc1oc2ccccc2c1C.

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

The InChIKey is UKAIUZPMZSKGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-18-19-7-3-4-8-20(19)31-21(18)17-28-22(24-2)25-11-6-12-29-13-15-30(16-14-29)23-26-9-5-10-27-23/h3-5,7-10H,6,11-17H2,1-2H3,(H2,24,25,28).

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

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine has a molecular weight of 421.55 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111603813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).