1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide

C19H33FIN5O3S — CID 111784145

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccc(F)cc1)N1CCOCC1)NCC(C)(C)NS(C)(=O)=O.I
InChIInChI=1S/C19H32FN5O3S.HI/c1-19(2,24-29(4,26)27)14-23-18(21-3)22-13-17(25-9-11-28-12-10-25)15-5-7-16(20)8-6-15;/h5-8,17,24H,9-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyOAFWLYOOSQKHTF-UHFFFAOYSA-N
MW557.47 g/mol
LogP1.31
Rot. Bonds8

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111784145) has the molecular formula C19H33FIN5O3S and a molecular weight of 557.47 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111784145
Molecular FormulaC19H33FIN5O3S
Molecular Weight557.47 g/mol
Exact Mass557.13
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCC(c1ccc(F)cc1)N1CCOCC1)NCC(C)(C)NS(C)(=O)=O.I
InChIInChI=1S/C19H32FN5O3S.HI/c1-19(2,24-29(4,26)27)14-23-18(21-3)22-13-17(25-9-11-28-12-10-25)15-5-7-16(20)8-6-15;/h5-8,17,24H,9-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyOAFWLYOOSQKHTF-UHFFFAOYSA-N
XLogP1.31
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.47
LogP ≤ 51.31
H-Bond Donors ≤ 53
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-(2,2-dimethyl-4-methylsulfonylbutyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111635028
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111784187
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111785017
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-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111248119
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-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111784145) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide is C/N=C(/NCC(c1ccc(F)cc1)N1CCOCC1)NCC(C)(C)NS(C)(=O)=O.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is OAFWLYOOSQKHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN5O3S.HI/c1-19(2,24-29(4,26)27)14-23-18(21-3)22-13-17(25-9-11-28-12-10-25)15-5-7-16(20)8-6-15;/h5-8,17,24H,9-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 557.47 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111784145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).