1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide

C23H34IN5O2S — CID 109457729

IUPAC1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1NS(C)(=O)=O)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-18-15-21(13-14-28(18)17-19-9-5-4-6-10-19)26-23(24-2)25-16-20-11-7-8-12-22(20)27-31(3,29)30;/h4-12,18,21,27H,13-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyLBIYNDWCTMORDF-UHFFFAOYSA-N
MW571.53 g/mol
LogP3.39
Rot. Bonds7

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 109457729) has the molecular formula C23H34IN5O2S and a molecular weight of 571.53 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID109457729
Molecular FormulaC23H34IN5O2S
Molecular Weight571.53 g/mol
Exact Mass571.15
IUPAC Name1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1NS(C)(=O)=O)NC1CCN(Cc2ccccc2)C(C)C1.I
InChIInChI=1S/C23H33N5O2S.HI/c1-18-15-21(13-14-28(18)17-19-9-5-4-6-10-19)26-23(24-2)25-16-20-11-7-8-12-22(20)27-31(3,29)30;/h4-12,18,21,27H,13-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyLBIYNDWCTMORDF-UHFFFAOYSA-N
XLogP3.39
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.53
LogP ≤ 53.39
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-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110986034
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine
CID 109458044
1-(1-benzyl-2-methylpiperidin-4-yl)-3-butyl-2-methylguanidine;hydroiodide
CID 109458327
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 109458556
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109457751
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111918842
4-[[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 109458016
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine
CID 109457250
N-[3-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109457221
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109457329
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109459331
2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 109457349

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 109457729) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccccc1NS(C)(=O)=O)NC1CCN(Cc2ccccc2)C(C)C1.I.
What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is LBIYNDWCTMORDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S.HI/c1-18-15-21(13-14-28(18)17-19-9-5-4-6-10-19)26-23(24-2)25-16-20-11-7-8-12-22(20)27-31(3,29)30;/h4-12,18,21,27H,13-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 571.53 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109457729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).