2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

C15H27F3N4O — CID 109472095

IUPAC2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1(N2CCCC2)CCOCC1
InChIInChI=1S/C15H27F3N4O/c1-19-13(20-7-4-15(16,17)18)21-12-14(5-10-23-11-6-14)22-8-2-3-9-22/h2-12H2,1H3,(H2,19,20,21)
InChIKeyXVVJBTKBKZMVMB-UHFFFAOYSA-N
MW336.40 g/mol
LogP1.75
Rot. Bonds5

About 2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472095) has the molecular formula C15H27F3N4O and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472095
Molecular FormulaC15H27F3N4O
Molecular Weight336.40 g/mol
Exact Mass336.21
IUPAC Name2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC1(N2CCCC2)CCOCC1
InChIInChI=1S/C15H27F3N4O/c1-19-13(20-7-4-15(16,17)18)21-12-14(5-10-23-11-6-14)22-8-2-3-9-22/h2-12H2,1H3,(H2,19,20,21)
InChIKeyXVVJBTKBKZMVMB-UHFFFAOYSA-N
XLogP1.75
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377484
N-[[4-(dimethylamino)oxan-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377485
N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378150
N'-methyl-N-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378151
N'-[[4-(dimethylamino)oxan-4-yl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378737
N'-[[4-(dimethylamino)oxan-4-yl]methyl]-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378738
N-ethyl-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379381
N-ethyl-N'-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379382
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109382218
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383351
3-Ethyl-1-methyl-2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109383352
1,2-Dimethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384488

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109472095) is 2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC1(N2CCCC2)CCOCC1.
What is the InChIKey of 2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is XVVJBTKBKZMVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4O/c1-19-13(20-7-4-15(16,17)18)21-12-14(5-10-23-11-6-14)22-8-2-3-9-22/h2-12H2,1H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 336.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).