1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

C21H36FIN4O3S — CID 111635028

IUPAC1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccc(F)cc1)N1CCOCC1)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C21H35FN4O3S.HI/c1-21(2,9-14-30(4,27)28)16-25-20(23-3)24-15-19(26-10-12-29-13-11-26)17-5-7-18(22)8-6-17;/h5-8,19H,9-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyXUBMYUIRYGMFMN-UHFFFAOYSA-N
MW570.51 g/mol
LogP2.44
Rot. Bonds9

About 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide

1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111635028) has the molecular formula C21H36FIN4O3S and a molecular weight of 570.51 g/mol. Its IUPAC name is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111635028
Molecular FormulaC21H36FIN4O3S
Molecular Weight570.51 g/mol
Exact Mass570.15
IUPAC Name1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccc(F)cc1)N1CCOCC1)NCC(C)(C)CCS(C)(=O)=O.I
InChIInChI=1S/C21H35FN4O3S.HI/c1-21(2,9-14-30(4,27)28)16-25-20(23-3)24-15-19(26-10-12-29-13-11-26)17-5-7-18(22)8-6-17;/h5-8,19H,9-16H2,1-4H3,(H2,23,24,25);1H
InChIKeyXUBMYUIRYGMFMN-UHFFFAOYSA-N
XLogP2.44
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.51
LogP ≤ 52.44
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-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111784145
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111967421
1-[2-(4-fluorophenyl)-2-methoxyethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111713952
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111312520
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110978527
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795527
1-[2-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111248119
methyl 7-[[N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111311923
1-butan-2-yl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110945054

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide (CID 111635028) is 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC(c1ccc(F)cc1)N1CCOCC1)NCC(C)(C)CCS(C)(=O)=O.I.
What is the InChIKey of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is XUBMYUIRYGMFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN4O3S.HI/c1-21(2,9-14-30(4,27)28)16-25-20(23-3)24-15-19(26-10-12-29-13-11-26)17-5-7-18(22)8-6-17;/h5-8,19H,9-16H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide?
1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 570.51 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111635028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).