1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

C19H30F4IN5O — CID 111837871

IUPAC1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C19H29F4N5O.HI/c1-24-18(25-7-8-27(2)14-19(21,22)23)26-13-17(28-9-11-29-12-10-28)15-3-5-16(20)6-4-15;/h3-6,17H,7-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyDLQCQDKRBUGWPP-UHFFFAOYSA-N
MW547.38 g/mol
LogP2.48
Rot. Bonds8

About 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide

1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111837871) has the molecular formula C19H30F4IN5O and a molecular weight of 547.38 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
PubChem CID111837871
Molecular FormulaC19H30F4IN5O
Molecular Weight547.38 g/mol
Exact Mass547.14
IUPAC Name1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C19H29F4N5O.HI/c1-24-18(25-7-8-27(2)14-19(21,22)23)26-13-17(28-9-11-29-12-10-28)15-3-5-16(20)6-4-15;/h3-6,17H,7-14H2,1-2H3,(H2,24,25,26);1H
InChIKeyDLQCQDKRBUGWPP-UHFFFAOYSA-N
XLogP2.48
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[di(propan-2-yl)amino]ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111248119
1-[7-(dimethylamino)heptyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311805
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178386
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 111837651
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-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111312159
1-(cyclopropylmethyl)-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311739
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111311697
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-(2-thiophen-2-ylethyl)guanidine
CID 111312334
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111311744

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide (CID 111837871) is 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is C/N=C(\NCCN(C)CC(F)(F)F)NCC(c1ccc(F)cc1)N1CCOCC1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
The InChIKey is DLQCQDKRBUGWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F4N5O.HI/c1-24-18(25-7-8-27(2)14-19(21,22)23)26-13-17(28-9-11-29-12-10-28)15-3-5-16(20)6-4-15;/h3-6,17H,7-14H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide?
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 547.38 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111837871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).