1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

C25H37N5O2 — CID 111574727

About 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111574727) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
• PubChem CID: 111574727
• Molecular Formula: C25H37N5O2
• Molecular Weight: 439.60 g/mol
• Exact Mass: 439.29
• IUPAC Name: 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCCCc1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C25H37N5O2/c1-4-26-25(29-19-21-12-14-27-24(18-21)30-15-6-7-16-30)28-13-8-9-20-10-11-22(31-3)23(17-20)32-5-2/h10-12,14,17-18H,4-9,13,15-16,19H2,1-3H3,(H2,26,28,29)
• InChIKey: XNZVCLXXXXELEJ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 71.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.60
LogP ≤ 5	3.78
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-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?

The IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111574727) is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.

What is the SMILES notation for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?

The canonical SMILES for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCCC2)c1)NCCCc1ccc(OC)c(OCC)c1.

What is the InChIKey of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?

The InChIKey is XNZVCLXXXXELEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-4-26-25(29-19-21-12-14-27-24(18-21)30-15-6-7-16-30)28-13-8-9-20-10-11-22(31-3)23(17-20)32-5-2/h10-12,14,17-18H,4-9,13,15-16,19H2,1-3H3,(H2,26,28,29).

What are the key properties of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 439.60 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111574727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).