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

C21H36IN5O3S — CID 109395282

IUPAC1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C21H35N5O3S.HI/c1-22-21(23-15-17-9-12-26(13-10-17)30(3,27)28)24-18-6-5-11-25(16-18)19-7-4-8-20(14-19)29-2;/h4,7-8,14,17-18H,5-6,9-13,15-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyBCPPMXJAWQTJGM-UHFFFAOYSA-N
MW565.52 g/mol
LogP2.12
Rot. Bonds6

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

1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109395282) has the molecular formula C21H36IN5O3S and a molecular weight of 565.52 g/mol. Its IUPAC name is 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
PubChem CID109395282
Molecular FormulaC21H36IN5O3S
Molecular Weight565.52 g/mol
Exact Mass565.16
IUPAC Name1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCCN(c2cccc(OC)c2)C1.I
InChIInChI=1S/C21H35N5O3S.HI/c1-22-21(23-15-17-9-12-26(13-10-17)30(3,27)28)24-18-6-5-11-25(16-18)19-7-4-8-20(14-19)29-2;/h4,7-8,14,17-18H,5-6,9-13,15-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyBCPPMXJAWQTJGM-UHFFFAOYSA-N
XLogP2.12
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.52
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111249066
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine
CID 119155209
1-[(1-acetylpiperidin-4-yl)methyl]-3-[1-(3-methoxyphenyl)piperidin-3-yl]urea
CID 136526374
ethyl 4-[[N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329045
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111679513
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109405844
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109463365
1-ethyl-3-[1-(3-fluorophenyl)piperidin-3-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109395273
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
CID 109395423
N-[1-(3-methoxyphenyl)piperidin-3-yl]methanesulfonamide
CID 56791986
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylguanidine;hydroiodide
CID 111262028
N-[2-[[ethylamino-[[1-(3-methoxyphenyl)piperidin-3-yl]amino]methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111996415

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 109395282) is 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCCN(c2cccc(OC)c2)C1.I.
What is the InChIKey of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BCPPMXJAWQTJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3S.HI/c1-22-21(23-15-17-9-12-26(13-10-17)30(3,27)28)24-18-6-5-11-25(16-18)19-7-4-8-20(14-19)29-2;/h4,7-8,14,17-18H,5-6,9-13,15-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?
1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 565.52 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxyphenyl)piperidin-3-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109395282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).