1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C15H34IN5O2S — CID 111784313

IUPAC1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)NS(C)(=O)=O)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C15H33N5O2S.HI/c1-12(2)20-9-7-13(8-10-20)18-14(16-5)17-11-15(3,4)19-23(6,21)22;/h12-13,19H,7-11H2,1-6H3,(H2,16,17,18);1H
InChIKeyDJCBTRKGJMCHGU-UHFFFAOYSA-N
MW475.44 g/mol
LogP0.97
Rot. Bonds6

About 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111784313) has the molecular formula C15H34IN5O2S and a molecular weight of 475.44 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111784313
Molecular FormulaC15H34IN5O2S
Molecular Weight475.44 g/mol
Exact Mass475.15
IUPAC Name1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)NS(C)(=O)=O)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C15H33N5O2S.HI/c1-12(2)20-9-7-13(8-10-20)18-14(16-5)17-11-15(3,4)19-23(6,21)22;/h12-13,19H,7-11H2,1-6H3,(H2,16,17,18);1H
InChIKeyDJCBTRKGJMCHGU-UHFFFAOYSA-N
XLogP0.97
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 50.97
H-Bond Donors ≤ 53
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

1-cyclopentyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111779531
N-[2-methyl-1-[(1-propan-2-ylpiperidin-4-yl)amino]propan-2-yl]methanesulfonamide
CID 63859794
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317343
1-ethyl-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317344
2-methyl-1-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318087
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111780415
3-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111316687
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318474
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319009
tert-butyl 4-[[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111316865
2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111966818
2-methyl-1-(2-methylsulfanylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111319262

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111784313) is 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is C/N=C(\NCC(C)(C)NS(C)(=O)=O)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is DJCBTRKGJMCHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N5O2S.HI/c1-12(2)20-9-7-13(8-10-20)18-14(16-5)17-11-15(3,4)19-23(6,21)22;/h12-13,19H,7-11H2,1-6H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 475.44 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111784313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).