1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine

C25H33N5O2 — CID 110026752

About 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 110026752) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine
• PubChem CID: 110026752
• Molecular Formula: C25H33N5O2
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.26
• IUPAC Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1cn(-c2ccccc2)nc1C
• InChI: InChI=1S/C25H33N5O2/c1-4-32-16-8-15-26-25(27-17-21-11-13-24(31-3)14-12-21)28-18-22-19-30(29-20(22)2)23-9-6-5-7-10-23/h5-7,9-14,19H,4,8,15-18H2,1-3H3,(H2,26,27,28)
• InChIKey: AGPZJGMGAXPIPV-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	3.85
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-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine?

The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine (CID 110026752) is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine.

What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine?

The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1cn(-c2ccccc2)nc1C.

What is the InChIKey of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine?

The InChIKey is AGPZJGMGAXPIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-4-32-16-8-15-26-25(27-17-21-11-13-24(31-3)14-12-21)28-18-22-19-30(29-20(22)2)23-9-6-5-7-10-23/h5-7,9-14,19H,4,8,15-18H2,1-3H3,(H2,26,27,28).

What are the key properties of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine?

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 435.57 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(3-methyl-1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 110026752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).