1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C17H29IN4O2S — CID 111066714

IUPAC1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-17(2,3)20-16(18)19-13-14-7-9-15(10-8-14)24(22,23)21-11-5-4-6-12-21;/h7-10H,4-6,11-13H2,1-3H3,(H3,18,19,20);1H
InChIKeyKPRQIYTVXNGICV-UHFFFAOYSA-N
MW480.42 g/mol
LogP2.68
Rot. Bonds4

About 1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111066714) has the molecular formula C17H29IN4O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111066714
Molecular FormulaC17H29IN4O2S
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC Name1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCCC2)cc1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-17(2,3)20-16(18)19-13-14-7-9-15(10-8-14)24(22,23)21-11-5-4-6-12-21;/h7-10H,4-6,11-13H2,1-3H3,(H3,18,19,20);1H
InChIKeyKPRQIYTVXNGICV-UHFFFAOYSA-N
XLogP2.68
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111066708
1-(3-ethylphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072462
1-(1-methoxypropan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072498
1-(2-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072419
1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072449
1-(3-chloro-4-methoxyphenyl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072489
N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111066755
1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110912100
N-ethyl-N'-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110955668
1-phenyl-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110927853
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butylguanidine
CID 111049192
1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
CID 110964941

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111066714) is 1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCCC2)cc1.I.
What is the InChIKey of 1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KPRQIYTVXNGICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.HI/c1-17(2,3)20-16(18)19-13-14-7-9-15(10-8-14)24(22,23)21-11-5-4-6-12-21;/h7-10H,4-6,11-13H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 480.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111066714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).