1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine

C23H29N5O2 — CID 110952976

About 1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine

1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine (PubChem CID 110952976) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine
• PubChem CID: 110952976
• Molecular Formula: C23H29N5O2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.23
• IUPAC Name: 1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine
• SMILES: C/N=C(/NCCCCCc1nc(-c2ccc(OC)cc2)no1)NCc1ccccc1
• InChI: InChI=1S/C23H29N5O2/c1-24-23(26-17-18-9-5-3-6-10-18)25-16-8-4-7-11-21-27-22(28-30-21)19-12-14-20(29-2)15-13-19/h3,5-6,9-10,12-15H,4,7-8,11,16-17H2,1-2H3,(H2,24,25,26)
• InChIKey: IXVDEEZVULMWOT-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine?

The IUPAC name of 1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine (CID 110952976) is 1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine.

What is the SMILES notation for 1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine?

The canonical SMILES for 1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine is C/N=C(/NCCCCCc1nc(-c2ccc(OC)cc2)no1)NCc1ccccc1.

What is the InChIKey of 1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine?

The InChIKey is IXVDEEZVULMWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-24-23(26-17-18-9-5-3-6-10-18)25-16-8-4-7-11-21-27-22(28-30-21)19-12-14-20(29-2)15-13-19/h3,5-6,9-10,12-15H,4,7-8,11,16-17H2,1-2H3,(H2,24,25,26).

What are the key properties of 1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine?

1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine has a molecular weight of 407.52 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine is sourced from PubChem (CID 110952976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).