1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine

C24H31N5O2 — CID 111200560

About 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine (PubChem CID 111200560) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
• PubChem CID: 111200560
• Molecular Formula: C24H31N5O2
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.25
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine
• SMILES: C/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C24H31N5O2/c1-18-20(17-29(28-18)21-10-6-5-7-11-21)9-8-14-26-24(25-2)27-16-19-12-13-22(30-3)23(15-19)31-4/h5-7,10-13,15,17H,8-9,14,16H2,1-4H3,(H2,25,26,27)
• InChIKey: AZSGKPCKUACVEK-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 72.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	3.50
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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine?

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine (CID 111200560) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine.

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

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine is C/N=C(\NCCCc1cn(-c2ccccc2)nc1C)NCc1ccc(OC)c(OC)c1.

What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine?

The InChIKey is AZSGKPCKUACVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-18-20(17-29(28-18)21-10-6-5-7-11-21)9-8-14-26-24(25-2)27-16-19-12-13-22(30-3)23(15-19)31-4/h5-7,10-13,15,17H,8-9,14,16H2,1-4H3,(H2,25,26,27).

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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine has a molecular weight of 421.55 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(3-methyl-1-phenylpyrazol-4-yl)propyl]guanidine is sourced from PubChem (CID 111200560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).