1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine

C23H31F2N3O3 — CID 111336001

About 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine

1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine (PubChem CID 111336001) has the molecular formula C23H31F2N3O3 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
• PubChem CID: 111336001
• Molecular Formula: C23H31F2N3O3
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.23
• IUPAC Name: 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(O)c1ccc(F)cc1F
• InChI: InChI=1S/C23H31F2N3O3/c1-4-31-13-5-12-26-22(27-15-17-6-9-19(30-3)10-7-17)28-16-23(2,29)20-11-8-18(24)14-21(20)25/h6-11,14,29H,4-5,12-13,15-16H2,1-3H3,(H2,26,27,28)
• InChIKey: QVOVYYRTFZMEBK-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine?

The IUPAC name of 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine (CID 111336001) is 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine.

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

The canonical SMILES for 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCC(C)(O)c1ccc(F)cc1F.

What is the InChIKey of 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine?

The InChIKey is QVOVYYRTFZMEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N3O3/c1-4-31-13-5-12-26-22(27-15-17-6-9-19(30-3)10-7-17)28-16-23(2,29)20-11-8-18(24)14-21(20)25/h6-11,14,29H,4-5,12-13,15-16H2,1-3H3,(H2,26,27,28).

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

1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine has a molecular weight of 435.52 g/mol, XLogP of 3.34, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,4-difluorophenyl)-2-hydroxypropyl]-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111336001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).