2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine

C18H30N4O2S — CID 111059257

IUPAC2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1
InChIInChI=1S/C18H30N4O2S/c1-14(2)11-20-18(19)21-12-16-6-8-17(9-7-16)25(23,24)22-10-4-5-15(3)13-22/h6-9,14-15H,4-5,10-13H2,1-3H3,(H3,19,20,21)
InChIKeyMYJWLRSTUKXZOE-UHFFFAOYSA-N
MW366.53 g/mol
LogP2.17
Rot. Bonds6

About 2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine

2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111059257) has the molecular formula C18H30N4O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine
PubChem CID111059257
Molecular FormulaC18H30N4O2S
Molecular Weight366.53 g/mol
Exact Mass366.21
IUPAC Name2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1
InChIInChI=1S/C18H30N4O2S/c1-14(2)11-20-18(19)21-12-16-6-8-17(9-7-16)25(23,24)22-10-4-5-15(3)13-22/h6-9,14-15H,4-5,10-13H2,1-3H3,(H3,19,20,21)
InChIKeyMYJWLRSTUKXZOE-UHFFFAOYSA-N
XLogP2.17
TPSA87.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 52.17
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'}

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Related Compounds

2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047400
4-(3-methylpiperidin-1-yl)sulfonyl-N-(2-methylpropyl)benzamide
CID 109058847
N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide
CID 111059251
1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide
CID 111059244
1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072449
1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
CID 110964941
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111961057
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2-methylpropyl)piperidine-3-carboxamide
CID 27539403
2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111066708
1-(1-methoxypropan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072498
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine (CID 111059257) is 2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine is CC(C)CN/C(N)=N/Cc1ccc(S(=O)(=O)N2CCCC(C)C2)cc1.
What is the InChIKey of 2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is MYJWLRSTUKXZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2S/c1-14(2)11-20-18(19)21-12-16-6-8-17(9-7-16)25(23,24)22-10-4-5-15(3)13-22/h6-9,14-15H,4-5,10-13H2,1-3H3,(H3,19,20,21).
What are the key properties of 2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine?
2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 366.53 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 111059257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).