1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C24H35N5O — CID 111403383

About 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111403383) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
• PubChem CID: 111403383
• Molecular Formula: C24H35N5O
• Molecular Weight: 409.58 g/mol
• Exact Mass: 409.28
• IUPAC Name: 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCCCOC(C)c1ccccc1
• InChI: InChI=1S/C24H35N5O/c1-3-25-24(26-14-9-17-30-20(2)22-10-5-4-6-11-22)28-19-21-12-13-23(27-18-21)29-15-7-8-16-29/h4-6,10-13,18,20H,3,7-9,14-17,19H2,1-2H3,(H2,25,26,28)
• InChIKey: YXRAUMQHCNQOBP-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.58
LogP ≤ 5	3.90
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-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111403383) is 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCCCOC(C)c1ccccc1.

What is the InChIKey of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?

The InChIKey is YXRAUMQHCNQOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O/c1-3-25-24(26-14-9-17-30-20(2)22-10-5-4-6-11-22)28-19-21-12-13-23(27-18-21)29-15-7-8-16-29/h4-6,10-13,18,20H,3,7-9,14-17,19H2,1-2H3,(H2,25,26,28).

What are the key properties of 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?

1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 409.58 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111403383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).