1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide

C15H23IN4O3S — CID 86778288

IUPAC1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCNS(C)(=O)=O)N(C)Cc1cc2ccccc2o1.I
InChIInChI=1S/C15H22N4O3S.HI/c1-16-15(17-8-9-18-23(3,20)21)19(2)11-13-10-12-6-4-5-7-14(12)22-13;/h4-7,10,18H,8-9,11H2,1-3H3,(H,16,17);1H
InChIKeyWMMGYCCYLPQRLT-UHFFFAOYSA-N
MW466.35 g/mol
LogP1.61
Rot. Bonds6

About 1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide

1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 86778288) has the molecular formula C15H23IN4O3S and a molecular weight of 466.35 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID86778288
Molecular FormulaC15H23IN4O3S
Molecular Weight466.35 g/mol
Exact Mass466.05
IUPAC Name1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(\NCCNS(C)(=O)=O)N(C)Cc1cc2ccccc2o1.I
InChIInChI=1S/C15H22N4O3S.HI/c1-16-15(17-8-9-18-23(3,20)21)19(2)11-13-10-12-6-4-5-7-14(12)22-13;/h4-7,10,18H,8-9,11H2,1-3H3,(H,16,17);1H
InChIKeyWMMGYCCYLPQRLT-UHFFFAOYSA-N
XLogP1.61
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
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-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111991121
1-(1-benzofuran-2-ylmethyl)-3-[[3-(hydroxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 119158205
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111694815
1-(1-benzofuran-2-ylmethyl)-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
CID 119153693
1-(1-benzofuran-2-ylmethyl)-3-[(2-hydroxycyclopentyl)methyl]-1,2-dimethylguanidine
CID 119155081
1-(1-benzofuran-2-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-1,2-dimethylguanidine
CID 119152433
1-[(2-chloro-6-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 119131639
1-[(2-bromophenyl)methyl]-3-[3-(methanesulfonamido)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111276322
1-(1-benzofuran-2-ylmethyl)-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111694843
3-[[1-benzofuran-2-ylmethyl(methyl)carbamoyl]amino]propanoic acid
CID 122018707
3-[3-(methanesulfonamido)propyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282663
N-(1-benzofuran-2-ylmethyl)-N,2-dimethylpropanamide
CID 110732890

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 86778288) is 1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(\NCCNS(C)(=O)=O)N(C)Cc1cc2ccccc2o1.I.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is WMMGYCCYLPQRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S.HI/c1-16-15(17-8-9-18-23(3,20)21)19(2)11-13-10-12-6-4-5-7-14(12)22-13;/h4-7,10,18H,8-9,11H2,1-3H3,(H,16,17);1H.
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide?
1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 466.35 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-3-[2-(methanesulfonamido)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 86778288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).