2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

C18H38IN5O2S — CID 111780274

IUPAC2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCS(=O)(=O)NCC2CCC2)NCC)CC1.I
InChIInChI=1S/C18H37N5O2S.HI/c1-3-11-23-12-8-17(9-13-23)22-18(19-4-2)20-10-14-26(24,25)21-15-16-6-5-7-16;/h16-17,21H,3-15H2,1-2H3,(H2,19,20,22);1H
InChIKeyVVMDYWXXPKNGGQ-UHFFFAOYSA-N
MW515.51 g/mol
LogP1.75
Rot. Bonds10

About 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide

2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111780274) has the molecular formula C18H38IN5O2S and a molecular weight of 515.51 g/mol. Its IUPAC name is 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111780274
Molecular FormulaC18H38IN5O2S
Molecular Weight515.51 g/mol
Exact Mass515.18
IUPAC Name2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/CCS(=O)(=O)NCC2CCC2)NCC)CC1.I
InChIInChI=1S/C18H37N5O2S.HI/c1-3-11-23-12-8-17(9-13-23)22-18(19-4-2)20-10-14-26(24,25)21-15-16-6-5-7-16;/h16-17,21H,3-15H2,1-2H3,(H2,19,20,22);1H
InChIKeyVVMDYWXXPKNGGQ-UHFFFAOYSA-N
XLogP1.75
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 51.75
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

2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1,3-diethylguanidine
CID 111111986
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136923815
1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019470
2-(2-butoxyethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019880
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 111779281
tert-butyl N-[2-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]ethyl]carbamate;hydroiodide
CID 111019948
methyl 5-[[ethylamino-[(1-propylpiperidin-4-yl)amino]methylidene]amino]pentanoate;hydroiodide
CID 111017678
1-ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111017649
2-(2-tert-butylsulfinylethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111827184
1-ethyl-2-(3-methylbutyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111018419
2-(3-cyclopentyl-3-ethoxypropyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111966808

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111780274) is 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/CCS(=O)(=O)NCC2CCC2)NCC)CC1.I.
What is the InChIKey of 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is VVMDYWXXPKNGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O2S.HI/c1-3-11-23-12-8-17(9-13-23)22-18(19-4-2)20-10-14-26(24,25)21-15-16-6-5-7-16;/h16-17,21H,3-15H2,1-2H3,(H2,19,20,22);1H.
What are the key properties of 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 515.51 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111780274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).