1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

C23H37N5O3 — CID 111872433

About 1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine

1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (PubChem CID 111872433) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.

Molecular Properties

• Compound Name: 1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
• PubChem CID: 111872433
• Molecular Formula: C23H37N5O3
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.29
• IUPAC Name: 1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine
• SMILES: COCCOCCCN/C(=N\CCCc1cnn(C)c1)Nc1ccc(OC(C)C)cc1
• InChI: InChI=1S/C23H37N5O3/c1-19(2)31-22-10-8-21(9-11-22)27-23(25-13-6-14-30-16-15-29-4)24-12-5-7-20-17-26-28(3)18-20/h8-11,17-19H,5-7,12-16H2,1-4H3,(H2,24,25,27)
• InChIKey: OZWFMZCWRFMZKE-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 81.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	3.25
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 1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?

The IUPAC name of 1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine (CID 111872433) is 1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine.

What is the SMILES notation for 1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?

The canonical SMILES for 1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is COCCOCCCN/C(=N\CCCc1cnn(C)c1)Nc1ccc(OC(C)C)cc1.

What is the InChIKey of 1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?

The InChIKey is OZWFMZCWRFMZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-19(2)31-22-10-8-21(9-11-22)27-23(25-13-6-14-30-16-15-29-4)24-12-5-7-20-17-26-28(3)18-20/h8-11,17-19H,5-7,12-16H2,1-4H3,(H2,24,25,27).

What are the key properties of 1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine?

1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine has a molecular weight of 431.58 g/mol, XLogP of 3.25, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-methoxyethoxy)propyl]-2-[3-(1-methylpyrazol-4-yl)propyl]-3-(4-propan-2-yloxyphenyl)guanidine is sourced from PubChem (CID 111872433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).