2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C17H33F3IN5O3S — CID 111559781

IUPAC2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C17H32F3N5O3S.HI/c1-21-16(22-6-2-3-7-24-10-12-28-13-11-24)23-14-15-4-8-25(9-5-15)29(26,27)17(18,19)20;/h15H,2-14H2,1H3,(H2,21,22,23);1H
InChIKeyBVORZNJMRVWUQO-UHFFFAOYSA-N
MW571.45 g/mol
LogP1.44
Rot. Bonds8

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

2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111559781) has the molecular formula C17H33F3IN5O3S and a molecular weight of 571.45 g/mol. Its IUPAC name is 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111559781
Molecular FormulaC17H33F3IN5O3S
Molecular Weight571.45 g/mol
Exact Mass571.13
IUPAC Name2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCN1CCOCC1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C17H32F3N5O3S.HI/c1-21-16(22-6-2-3-7-24-10-12-28-13-11-24)23-14-15-4-8-25(9-5-15)29(26,27)17(18,19)20;/h15H,2-14H2,1H3,(H2,21,22,23);1H
InChIKeyBVORZNJMRVWUQO-UHFFFAOYSA-N
XLogP1.44
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560028
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559899
1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559239
2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559255
N,N-dimethyl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111559615
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559860
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559337
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559338
1-cyclopentyl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111826603
N-[2-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111559775
N-butan-2-yl-3-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111559191
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559876

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111559781) is 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCCCN1CCOCC1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I.
What is the InChIKey of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is BVORZNJMRVWUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O3S.HI/c1-21-16(22-6-2-3-7-24-10-12-28-13-11-24)23-14-15-4-8-25(9-5-15)29(26,27)17(18,19)20;/h15H,2-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 571.45 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111559781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).