2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine

C23H30N4O4 — CID 111773296

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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (PubChem CID 111773296) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
• PubChem CID: 111773296
• Molecular Formula: C23H30N4O4
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.23
• IUPAC Name: 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCN1C(=O)COc2ccccc21
• InChI: InChI=1S/C23H30N4O4/c1-4-24-23(26-15-17-10-11-20(29-2)21(14-17)30-3)25-12-7-13-27-18-8-5-6-9-19(18)31-16-22(27)28/h5-6,8-11,14H,4,7,12-13,15-16H2,1-3H3,(H2,24,25,26)
• InChIKey: NXZNGKHPBKRSHA-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 84.42 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	426.52
LogP ≤ 5	2.57
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 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine?

The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine (CID 111773296) is 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine.

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

The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCCN1C(=O)COc2ccccc21.

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

The InChIKey is NXZNGKHPBKRSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-4-24-23(26-15-17-10-11-20(29-2)21(14-17)30-3)25-12-7-13-27-18-8-5-6-9-19(18)31-16-22(27)28/h5-6,8-11,14H,4,7,12-13,15-16H2,1-3H3,(H2,24,25,26).

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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine has a molecular weight of 426.52 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine is sourced from PubChem (CID 111773296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).