2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C18H28F3N5 — CID 111915333

About 2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915333) has the molecular formula C18H28F3N5 and a molecular weight of 371.45 g/mol. Its IUPAC name is 2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
• PubChem CID: 111915333
• Molecular Formula: C18H28F3N5
• Molecular Weight: 371.45 g/mol
• Exact Mass: 371.23
• IUPAC Name: 2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
• SMILES: C/N=C(\NCCCN(C)c1ccccc1)NC1CCN(CC(F)(F)F)C1
• InChI: InChI=1S/C18H28F3N5/c1-22-17(24-15-9-12-26(13-15)14-18(19,20)21)23-10-6-11-25(2)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H2,22,23,24)
• InChIKey: XTTHTDMUHDNEOE-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.45
LogP ≤ 5	2.31
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'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?

The IUPAC name of 2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915333) is 2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

What is the SMILES notation for 2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?

The canonical SMILES for 2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCCCN(C)c1ccccc1)NC1CCN(CC(F)(F)F)C1.

What is the InChIKey of 2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?

The InChIKey is XTTHTDMUHDNEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5/c1-22-17(24-15-9-12-26(13-15)14-18(19,20)21)23-10-6-11-25(2)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H2,22,23,24).

What are the key properties of 2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?

2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 371.45 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).