1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C21H29N5O — CID 111585281

About 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111585281) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
• PubChem CID: 111585281
• Molecular Formula: C21H29N5O
• Molecular Weight: 367.50 g/mol
• Exact Mass: 367.24
• IUPAC Name: 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
• SMILES: CCN/C(=N\Cc1cc(C(C)C)no1)NCCCn1ccc2ccccc21
• InChI: InChI=1S/C21H29N5O/c1-4-22-21(24-15-18-14-19(16(2)3)25-27-18)23-11-7-12-26-13-10-17-8-5-6-9-20(17)26/h5-6,8-10,13-14,16H,4,7,11-12,15H2,1-3H3,(H2,22,23,24)
• InChIKey: LDYZAQHOGXJCGV-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 67.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.50
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-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?

The IUPAC name of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111585281) is 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?

The canonical SMILES for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(C)C)no1)NCCCn1ccc2ccccc21.

What is the InChIKey of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?

The InChIKey is LDYZAQHOGXJCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-4-22-21(24-15-18-14-19(16(2)3)25-27-18)23-11-7-12-26-13-10-17-8-5-6-9-20(17)26/h5-6,8-10,13-14,16H,4,7,11-12,15H2,1-3H3,(H2,22,23,24).

What are the key properties of 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?

1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 367.50 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(3-indol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111585281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).