1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C19H21F3N4 — CID 136900600

About 1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 136900600) has the molecular formula C19H21F3N4 and a molecular weight of 362.40 g/mol. Its IUPAC name is 1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• PubChem CID: 136900600
• Molecular Formula: C19H21F3N4
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17
• IUPAC Name: 1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• SMILES: CCN/C(=N\CCn1cccc1)NCC#Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C19H21F3N4/c1-2-23-18(25-11-14-26-12-3-4-13-26)24-10-6-8-16-7-5-9-17(15-16)19(20,21)22/h3-5,7,9,12-13,15H,2,10-11,14H2,1H3,(H2,23,24,25)
• InChIKey: BSFXATILDNBLQM-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 41.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.40
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The IUPAC name of 1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 136900600) is 1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

What is the SMILES notation for 1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The canonical SMILES for 1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is CCN/C(=N\CCn1cccc1)NCC#Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The InChIKey is BSFXATILDNBLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4/c1-2-23-18(25-11-14-26-12-3-4-13-26)24-10-6-8-16-7-5-9-17(15-16)19(20,21)22/h3-5,7,9,12-13,15H,2,10-11,14H2,1H3,(H2,23,24,25).

What are the key properties of 1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 362.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 136900600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).