1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C19H27F3N4O — CID 111987751

About 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111987751) has the molecular formula C19H27F3N4O and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• PubChem CID: 111987751
• Molecular Formula: C19H27F3N4O
• Molecular Weight: 384.45 g/mol
• Exact Mass: 384.21
• IUPAC Name: 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• SMILES: C/N=C(/NCC#Cc1cccc(C(F)(F)F)c1)NCCN(C)CCCOC
• InChI: InChI=1S/C19H27F3N4O/c1-23-18(25-11-13-26(2)12-6-14-27-3)24-10-5-8-16-7-4-9-17(15-16)19(20,21)22/h4,7,9,15H,6,10-14H2,1-3H3,(H2,23,24,25)
• InChIKey: LDZLFRLAZHGZNT-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.45
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111987751) is 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

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

The canonical SMILES for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is C/N=C(/NCC#Cc1cccc(C(F)(F)F)c1)NCCN(C)CCCOC.

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

The InChIKey is LDZLFRLAZHGZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O/c1-23-18(25-11-13-26(2)12-6-14-27-3)24-10-5-8-16-7-4-9-17(15-16)19(20,21)22/h4,7,9,15H,6,10-14H2,1-3H3,(H2,23,24,25).

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

1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 384.45 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111987751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).