2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide

C19H40IN5O3S — CID 111830458

IUPAC2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCCCO1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C19H39N5O3S.HI/c1-19(2,24-11-6-4-7-12-24)16-22-18(20-3)21-10-14-28(25,26)23-15-17-9-5-8-13-27-17;/h17,23H,4-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyKVRKTRWYJARWIB-UHFFFAOYSA-N
MW545.53 g/mol
LogP1.52
Rot. Bonds9

About 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide (PubChem CID 111830458) has the molecular formula C19H40IN5O3S and a molecular weight of 545.53 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
PubChem CID111830458
Molecular FormulaC19H40IN5O3S
Molecular Weight545.53 g/mol
Exact Mass545.19
IUPAC Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCCCO1)NCC(C)(C)N1CCCCC1.I
InChIInChI=1S/C19H39N5O3S.HI/c1-19(2,24-11-6-4-7-12-24)16-22-18(20-3)21-10-14-28(25,26)23-15-17-9-5-8-13-27-17;/h17,23H,4-16H2,1-3H3,(H2,20,21,22);1H
InChIKeyKVRKTRWYJARWIB-UHFFFAOYSA-N
XLogP1.52
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.53
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 111320728
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111828616
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828177
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321117
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828779
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827846
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111829973
1-ethyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111827652
1-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320147
2-methyl-1-(2-methylsulfonylethyl)-3-(oxolan-2-ylmethyl)guanidine
CID 111136665
2-methyl-1-(2-methyl-2-methylsulfonylpropyl)-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111967484
1-(cyclopropylmethyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320148

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide (CID 111830458) is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)NCC1CCCCO1)NCC(C)(C)N1CCCCC1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?
The InChIKey is KVRKTRWYJARWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O3S.HI/c1-19(2,24-11-6-4-7-12-24)16-22-18(20-3)21-10-14-28(25,26)23-15-17-9-5-8-13-27-17;/h17,23H,4-16H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide has a molecular weight of 545.53 g/mol, XLogP of 1.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111830458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).