1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

C21H35N3O3 — CID 111409645

About 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine

1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (PubChem CID 111409645) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• PubChem CID: 111409645
• Molecular Formula: C21H35N3O3
• Molecular Weight: 377.53 g/mol
• Exact Mass: 377.27
• IUPAC Name: 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
• SMILES: CCN/C(=N\CCCc1cccc(OC)c1)NCCCOCC1CCCO1
• InChI: InChI=1S/C21H35N3O3/c1-3-22-21(24-13-7-14-26-17-20-11-6-15-27-20)23-12-5-9-18-8-4-10-19(16-18)25-2/h4,8,10,16,20H,3,5-7,9,11-15,17H2,1-2H3,(H2,22,23,24)
• InChIKey: QAMCXFVGRXPONA-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.53
LogP ≤ 5	2.77
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-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The IUPAC name of 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine (CID 111409645) is 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The canonical SMILES for 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\CCCc1cccc(OC)c1)NCCCOCC1CCCO1.

What is the InChIKey of 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

The InChIKey is QAMCXFVGRXPONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3/c1-3-22-21(24-13-7-14-26-17-20-11-6-15-27-20)23-12-5-9-18-8-4-10-19(16-18)25-2/h4,8,10,16,20H,3,5-7,9,11-15,17H2,1-2H3,(H2,22,23,24).

What are the key properties of 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine?

1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine has a molecular weight of 377.53 g/mol, XLogP of 2.77, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111409645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).