1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

C19H40IN5O2S — CID 111783952

IUPAC1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)NS(C)(=O)=O)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C19H39N5O2S.HI/c1-18(2,23-27(4,25)26)15-21-17(20-3)22-16-19(11-7-5-8-12-19)24-13-9-6-10-14-24;/h23H,5-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyYRUSVUQLTCETJJ-UHFFFAOYSA-N
MW529.53 g/mol
LogP2.29
Rot. Bonds7

About 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111783952) has the molecular formula C19H40IN5O2S and a molecular weight of 529.53 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111783952
Molecular FormulaC19H40IN5O2S
Molecular Weight529.53 g/mol
Exact Mass529.19
IUPAC Name1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC(C)(C)NS(C)(=O)=O)NCC1(N2CCCCC2)CCCCC1.I
InChIInChI=1S/C19H39N5O2S.HI/c1-18(2,23-27(4,25)26)15-21-17(20-3)22-16-19(11-7-5-8-12-19)24-13-9-6-10-14-24;/h23H,5-16H2,1-4H3,(H2,20,21,22);1H
InChIKeyYRUSVUQLTCETJJ-UHFFFAOYSA-N
XLogP2.29
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.53
LogP ≤ 52.29
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

1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111787580
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111611891
2-methyl-1-(2-methylsulfonylethyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003488
methyl 2-methyl-3-[[N'-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111292738
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003466
1-(1,4-dioxan-2-ylmethyl)-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 119131511
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111780415
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111497225
2-methyl-1-(3-methylsulfonylpropyl)-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111003999
1-cyclopentyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111779531
1-(cyclopropylmethyl)-2-methyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111998846
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111830120

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111783952) is 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCC(C)(C)NS(C)(=O)=O)NCC1(N2CCCCC2)CCCCC1.I.
What is the InChIKey of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is YRUSVUQLTCETJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O2S.HI/c1-18(2,23-27(4,25)26)15-21-17(20-3)22-16-19(11-7-5-8-12-19)24-13-9-6-10-14-24;/h23H,5-16H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 529.53 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111783952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).