1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H36IN5O2S — CID 111411036

IUPAC1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C20H35N5O2S.HI/c1-3-21-20(22-12-7-13-24-28(2,26)27)23-16-18-8-10-19(11-9-18)17-25-14-5-4-6-15-25;/h8-11,24H,3-7,12-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyXBAHXERGIHNMGJ-UHFFFAOYSA-N
MW537.51 g/mol
LogP2.28
Rot. Bonds10

About 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111411036) has the molecular formula C20H36IN5O2S and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111411036
Molecular FormulaC20H36IN5O2S
Molecular Weight537.51 g/mol
Exact Mass537.16
IUPAC Name1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCCNS(C)(=O)=O.I
InChIInChI=1S/C20H35N5O2S.HI/c1-3-21-20(22-12-7-13-24-28(2,26)27)23-16-18-8-10-19(11-9-18)17-25-14-5-4-6-15-25;/h8-11,24H,3-7,12-17H2,1-2H3,(H2,21,22,23);1H
InChIKeyXBAHXERGIHNMGJ-UHFFFAOYSA-N
XLogP2.28
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393456
1-ethyl-3-(3-methylsulfonylpropyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411073
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393836
1-ethyl-3-[3-(4-hydroxypiperidin-1-yl)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411432
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111769051
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183002
N-[2-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111411375
N-[3-[[N-ethyl-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111411373
1-ethyl-3-(2-ethyl-2-hydroxybutyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411986
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411151
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374004

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111411036) is 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCCC2)cc1)NCCCNS(C)(=O)=O.I.
What is the InChIKey of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XBAHXERGIHNMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O2S.HI/c1-3-21-20(22-12-7-13-24-28(2,26)27)23-16-18-8-10-19(11-9-18)17-25-14-5-4-6-15-25;/h8-11,24H,3-7,12-17H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 537.51 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111411036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).