2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine

C16H32F3N5 — CID 111018969

IUPAC2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCCN(C)CC(F)(F)F)CC1
InChIInChI=1S/C16H32F3N5/c1-4-9-24-11-6-14(7-12-24)22-15(20-2)21-8-5-10-23(3)13-16(17,18)19/h14H,4-13H2,1-3H3,(H2,20,21,22)
InChIKeyHOXLIARATKOHNP-UHFFFAOYSA-N
MW351.46 g/mol
LogP1.91
Rot. Bonds8

About 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine

2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111018969) has the molecular formula C16H32F3N5 and a molecular weight of 351.46 g/mol. Its IUPAC name is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111018969
Molecular FormulaC16H32F3N5
Molecular Weight351.46 g/mol
Exact Mass351.26
IUPAC Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/C)NCCCN(C)CC(F)(F)F)CC1
InChIInChI=1S/C16H32F3N5/c1-4-9-24-11-6-14(7-12-24)22-15(20-2)21-8-5-10-23(3)13-16(17,18)19/h14H,4-13H2,1-3H3,(H2,20,21,22)
InChIKeyHOXLIARATKOHNP-UHFFFAOYSA-N
XLogP1.91
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 51.91
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'}

Analyze 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-N-(3-fluorobutan-2-ylimino)-N'-methylpiperidine-1-carboximidamide
CID 173670477
4-amino-N-(1-fluoroethylimino)-N'-methylpiperidine-1-carboximidamide
CID 173811901
1,1,3,3-Tetramethyl-2-[2,5,6-tris[bis(dimethylamino)methylideneamino]-1,2,3,4,5,6-hexahydropyridin-1-ium-4-ylium-3-yl]guanidine
CID 138982106
2-Methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 84584164
2-Methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 84584165
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214100
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214101
N'-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376111
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376122
N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376123
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376135
N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376180

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111018969) is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/C)NCCCN(C)CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is HOXLIARATKOHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N5/c1-4-9-24-11-6-14(7-12-24)22-15(20-2)21-8-5-10-23(3)13-16(17,18)19/h14H,4-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine?
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 351.46 g/mol, XLogP of 1.91, 8 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-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111018969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).