1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C19H39IN4O2S — CID 109482483

IUPAC1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C19H38N4O2S.HI/c1-16(9-10-17-7-5-4-6-8-17)22-19(20-2)21-15-18-11-13-23(14-12-18)26(3,24)25;/h16-18H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeySHVHFJRHQNEHPN-UHFFFAOYSA-N
MW514.52 g/mol
LogP3.19
Rot. Bonds7

About 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109482483) has the molecular formula C19H39IN4O2S and a molecular weight of 514.52 g/mol. Its IUPAC name is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID109482483
Molecular FormulaC19H39IN4O2S
Molecular Weight514.52 g/mol
Exact Mass514.18
IUPAC Name1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NC(C)CCC1CCCCC1.I
InChIInChI=1S/C19H38N4O2S.HI/c1-16(9-10-17-7-5-4-6-8-17)22-19(20-2)21-15-18-11-13-23(14-12-18)26(3,24)25;/h16-18H,4-15H2,1-3H3,(H2,20,21,22);1H
InChIKeySHVHFJRHQNEHPN-UHFFFAOYSA-N
XLogP3.19
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 53.19
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

1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 109482868
1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109482486
1-(4-cyclohexylbutan-2-yl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
CID 109482812
1-(4-cyclohexylbutan-2-yl)-3-[3-(methanesulfonamido)propyl]-2-methylguanidine
CID 109482667
1-(1-cyclopentylpiperidin-4-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109394139
1-(4-cyclohexylbutan-2-yl)-2,3-dimethylguanidine;hydroiodide
CID 109482303
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111330997
1-(1-methoxypropan-2-yl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111829217
1-(2-methoxyethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110940713
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204027
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 109482483) is 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1CCN(S(C)(=O)=O)CC1)NC(C)CCC1CCCCC1.I.
What is the InChIKey of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is SHVHFJRHQNEHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O2S.HI/c1-16(9-10-17-7-5-4-6-8-17)22-19(20-2)21-15-18-11-13-23(14-12-18)26(3,24)25;/h16-18H,4-15H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 514.52 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109482483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).