1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C16H30F3N5O3S — CID 111559308

IUPAC1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC1CN(C)CCO1
InChIInChI=1S/C16H30F3N5O3S/c1-3-20-15(22-11-14-12-23(2)8-9-27-14)21-10-13-4-6-24(7-5-13)28(25,26)16(17,18)19/h13-14H,3-12H2,1-2H3,(H2,20,21,22)
InChIKeyIMRCJJVBYWSXMQ-UHFFFAOYSA-N
MW429.51 g/mol
LogP0.43
Rot. Bonds6

About 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559308) has the molecular formula C16H30F3N5O3S and a molecular weight of 429.51 g/mol. Its IUPAC name is 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559308
Molecular FormulaC16H30F3N5O3S
Molecular Weight429.51 g/mol
Exact Mass429.20
IUPAC Name1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC1CN(C)CCO1
InChIInChI=1S/C16H30F3N5O3S/c1-3-20-15(22-11-14-12-23(2)8-9-27-14)21-10-13-4-6-24(7-5-13)28(25,26)16(17,18)19/h13-14H,3-12H2,1-2H3,(H2,20,21,22)
InChIKeyIMRCJJVBYWSXMQ-UHFFFAOYSA-N
XLogP0.43
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 50.43
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

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
2-[4-(Dimethylamino)-2-ethoxybutyl]-1-ethyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109636517
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
1-[4-(Dimethylamino)-2-ethoxybutyl]-2-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636804
1-[4-(Dimethylamino)-2-ethoxybutyl]-2-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109636805
1-Ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636882
1-Ethyl-2-[(4-methylmorpholin-2-yl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine
CID 109636883
1-Ethyl-2-(2-morpholin-4-ylethyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109636894

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559308) is 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is CCN/C(=N\CC1CCN(S(=O)(=O)C(F)(F)F)CC1)NCC1CN(C)CCO1.
What is the InChIKey of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is IMRCJJVBYWSXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O3S/c1-3-20-15(22-11-14-12-23(2)8-9-27-14)21-10-13-4-6-24(7-5-13)28(25,26)16(17,18)19/h13-14H,3-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 429.51 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111559308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).