1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide

C22H39IN4O3S — CID 111240236

IUPAC1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1.I
InChIInChI=1S/C22H38N4O3S.HI/c1-4-5-15-29-16-7-13-24-22(23-3)25-17-20-9-11-21(12-10-20)30(27,28)26-14-6-8-19(2)18-26;/h9-12,19H,4-8,13-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyJKZOKCWMPSZSGS-UHFFFAOYSA-N
MW566.55 g/mol
LogP3.60
Rot. Bonds11

About 1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide

1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide (PubChem CID 111240236) has the molecular formula C22H39IN4O3S and a molecular weight of 566.55 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide
PubChem CID111240236
Molecular FormulaC22H39IN4O3S
Molecular Weight566.55 g/mol
Exact Mass566.18
IUPAC Name1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1.I
InChIInChI=1S/C22H38N4O3S.HI/c1-4-5-15-29-16-7-13-24-22(23-3)25-17-20-9-11-21(12-10-20)30(27,28)26-14-6-8-19(2)18-26;/h9-12,19H,4-8,13-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyJKZOKCWMPSZSGS-UHFFFAOYSA-N
XLogP3.60
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.55
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-ethoxypropyl)-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111224303
1-(4-ethoxybutyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111944058
1-hexyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111160954
2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111128773
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111392301
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111401825
2-methyl-1-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708213
2-methyl-1-(3-phenoxypropyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111418835
2-methyl-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111371039
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111181910
1-(3-butoxypropyl)-2-methyl-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111239372
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111345333

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide (CID 111240236) is 1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1.I.
What is the InChIKey of 1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide?
The InChIKey is JKZOKCWMPSZSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3S.HI/c1-4-5-15-29-16-7-13-24-22(23-3)25-17-20-9-11-21(12-10-20)30(27,28)26-14-6-8-19(2)18-26;/h9-12,19H,4-8,13-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide?
1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide has a molecular weight of 566.55 g/mol, XLogP of 3.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-2-methyl-3-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111240236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).