1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

C23H38N4O3 — CID 111347626

About 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine

1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (PubChem CID 111347626) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
• PubChem CID: 111347626
• Molecular Formula: C23H38N4O3
• Molecular Weight: 418.58 g/mol
• Exact Mass: 418.29
• IUPAC Name: 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
• SMILES: CCCOc1ccc(C/N=C(\NCC)NCCCN2CCCCCC2=O)cc1OC
• InChI: InChI=1S/C23H38N4O3/c1-4-16-30-20-12-11-19(17-21(20)29-3)18-26-23(24-5-2)25-13-9-15-27-14-8-6-7-10-22(27)28/h11-12,17H,4-10,13-16,18H2,1-3H3,(H2,24,25,26)
• InChIKey: URVQUYSYEALJDC-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.58
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
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-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine (CID 111347626) is 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is CCCOc1ccc(C/N=C(\NCC)NCCCN2CCCCCC2=O)cc1OC.

What is the InChIKey of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?

The InChIKey is URVQUYSYEALJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-4-16-30-20-12-11-19(17-21(20)29-3)18-26-23(24-5-2)25-13-9-15-27-14-8-6-7-10-22(27)28/h11-12,17H,4-10,13-16,18H2,1-3H3,(H2,24,25,26).

What are the key properties of 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine?

1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine has a molecular weight of 418.58 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 111347626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).