2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C18H29F3IN5O2S — CID 111559473

IUPAC2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)c1ccccc1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C18H28F3N5O2S.HI/c1-22-17(23-10-13-25(2)16-6-4-3-5-7-16)24-14-15-8-11-26(12-9-15)29(27,28)18(19,20)21;/h3-7,15H,8-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyLRCOXEFVLAKSEJ-UHFFFAOYSA-N
MW563.43 g/mol
LogP2.47
Rot. Bonds7

About 2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111559473) has the molecular formula C18H29F3IN5O2S and a molecular weight of 563.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111559473
Molecular FormulaC18H29F3IN5O2S
Molecular Weight563.43 g/mol
Exact Mass563.10
IUPAC Name2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)c1ccccc1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C18H28F3N5O2S.HI/c1-22-17(23-10-13-25(2)16-6-4-3-5-7-16)24-14-15-8-11-26(12-9-15)29(27,28)18(19,20)21;/h3-7,15H,8-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyLRCOXEFVLAKSEJ-UHFFFAOYSA-N
XLogP2.47
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.43
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-[2-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111559775
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
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
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109410023
1-(cyclopropylmethyl)-2-methyl-3-[4-(N-methylanilino)butyl]guanidine
CID 111867904
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560102
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559980
1-(3-ethoxypropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559239
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559899
2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559642

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111559473) is 2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCCN(C)c1ccccc1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I.
What is the InChIKey of 2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is LRCOXEFVLAKSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O2S.HI/c1-22-17(23-10-13-25(2)16-6-4-3-5-7-16)24-14-15-8-11-26(12-9-15)29(27,28)18(19,20)21;/h3-7,15H,8-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 563.43 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(N-methylanilino)ethyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111559473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).