1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide

C16H26BrIN4O2S — CID 111977953

IUPAC1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)N1CCC(N/C(=N/C)NCc2ccc(Br)cc2)CC1.I
InChIInChI=1S/C16H25BrN4O2S.HI/c1-3-24(22,23)21-10-8-15(9-11-21)20-16(18-2)19-12-13-4-6-14(17)7-5-13;/h4-7,15H,3,8-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyUAVMGFBJHVPMNO-UHFFFAOYSA-N
MW545.29 g/mol
LogP2.55
Rot. Bonds5

About 1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide

1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide (PubChem CID 111977953) has the molecular formula C16H26BrIN4O2S and a molecular weight of 545.29 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide
PubChem CID111977953
Molecular FormulaC16H26BrIN4O2S
Molecular Weight545.29 g/mol
Exact Mass544.00
IUPAC Name1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)(=O)N1CCC(N/C(=N/C)NCc2ccc(Br)cc2)CC1.I
InChIInChI=1S/C16H25BrN4O2S.HI/c1-3-24(22,23)21-10-8-15(9-11-21)20-16(18-2)19-12-13-4-6-14(17)7-5-13;/h4-7,15H,3,8-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyUAVMGFBJHVPMNO-UHFFFAOYSA-N
XLogP2.55
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.29
LogP ≤ 52.55
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-[(4-tert-butylphenyl)methyl]-2-methyl-3-(1-propylsulfonylpiperidin-4-yl)guanidine;hydroiodide
CID 111977993
1-[(4-bromophenyl)methyl]-3-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111978031
2-[(4-bromophenyl)methyl]-1-ethyl-3-(1-ethylsulfonylpiperidin-4-yl)guanidine
CID 111977952
2-[4-[[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111978061
1-[(4-bromophenyl)methyl]-3-(1-cyclohexylpiperidin-4-yl)-2-methylguanidine
CID 111978526
4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111917786
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018490
2-methyl-1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018995
4-[[[N-[1-(4-bromophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111918161
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110986559
1-[(4-bromophenyl)methyl]-3-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111978572
1-benzyl-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 32525222

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide (CID 111977953) is 1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide is CCS(=O)(=O)N1CCC(N/C(=N/C)NCc2ccc(Br)cc2)CC1.I.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide?
The InChIKey is UAVMGFBJHVPMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O2S.HI/c1-3-24(22,23)21-10-8-15(9-11-21)20-16(18-2)19-12-13-4-6-14(17)7-5-13;/h4-7,15H,3,8-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide?
1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide has a molecular weight of 545.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-3-(1-ethylsulfonylpiperidin-4-yl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111977953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).