2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine

C18H28F3N5 — CID 111911041

IUPAC2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C18H28F3N5/c1-22-17(23-10-6-11-25(2)14-18(19,20)21)24-15-9-12-26(13-15)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H2,22,23,24)
InChIKeyOLJWZGGJAWTNTN-UHFFFAOYSA-N
MW371.45 g/mol
LogP2.31
Rot. Bonds7

About 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine

2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111911041) has the molecular formula C18H28F3N5 and a molecular weight of 371.45 g/mol. Its IUPAC name is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111911041
Molecular FormulaC18H28F3N5
Molecular Weight371.45 g/mol
Exact Mass371.23
IUPAC Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C18H28F3N5/c1-22-17(23-10-6-11-25(2)14-18(19,20)21)24-15-9-12-26(13-15)16-7-4-3-5-8-16/h3-5,7-8,15H,6,9-14H2,1-2H3,(H2,22,23,24)
InChIKeyOLJWZGGJAWTNTN-UHFFFAOYSA-N
XLogP2.31
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111921927
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111917424
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909705
2-methyl-1-[3-(N-methylanilino)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915333
2-methyl-1-(3-methylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910773
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911017
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111909657
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111924051
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911027
2-methyl-1-[3-(2-phenylethoxy)propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911074
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909654
N,N-dimethyl-2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]acetamide
CID 119149781

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111911041) is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCCCN(C)CC(F)(F)F)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is OLJWZGGJAWTNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5/c1-22-17(23-10-6-11-25(2)14-18(19,20)21)24-15-9-12-26(13-15)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-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine?
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-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-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111911041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).