2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C17H32F3N5O3S — CID 111559228

IUPAC2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C17H32F3N5O3S/c1-16(2,24-8-10-28-11-9-24)13-23-15(21-3)22-12-14-4-6-25(7-5-14)29(26,27)17(18,19)20/h14H,4-13H2,1-3H3,(H2,21,22,23)
InChIKeyMCWRXORXBSWCFR-UHFFFAOYSA-N
MW443.54 g/mol
LogP0.82
Rot. Bonds6

About 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559228) has the molecular formula C17H32F3N5O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559228
Molecular FormulaC17H32F3N5O3S
Molecular Weight443.54 g/mol
Exact Mass443.22
IUPAC Name2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(/NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C17H32F3N5O3S/c1-16(2,24-8-10-28-11-9-24)13-23-15(21-3)22-12-14-4-6-25(7-5-14)29(26,27)17(18,19)20/h14H,4-13H2,1-3H3,(H2,21,22,23)
InChIKeyMCWRXORXBSWCFR-UHFFFAOYSA-N
XLogP0.82
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376603
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378426
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379217
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379218
N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379383
N-ethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379384
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636262
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109636263
1-[[1-(2-Methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636490
1-[[1-(2-Methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109636491
1-Ethyl-2-(4-morpholin-4-ylbutyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636556
1-Ethyl-2-(4-morpholin-4-ylbutyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109636557

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559228) is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is C/N=C(/NCC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC(C)(C)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is MCWRXORXBSWCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O3S/c1-16(2,24-8-10-28-11-9-24)13-23-15(21-3)22-12-14-4-6-25(7-5-14)29(26,27)17(18,19)20/h14H,4-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 443.54 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111559228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).