1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

C22H39FIN5O — CID 111935762

IUPAC1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(c1cccc(F)c1)N(C)C)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C22H38FN5O.HI/c1-17(2)13-20(28-9-11-29-12-10-28)15-25-22(24-3)26-16-21(27(4)5)18-7-6-8-19(23)14-18;/h6-8,14,17,20-21H,9-13,15-16H2,1-5H3,(H2,24,25,26);1H
InChIKeyQFXFHNSORJKUKL-UHFFFAOYSA-N
MW535.49 g/mol
LogP2.96
Rot. Bonds9

About 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111935762) has the molecular formula C22H39FIN5O and a molecular weight of 535.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111935762
Molecular FormulaC22H39FIN5O
Molecular Weight535.49 g/mol
Exact Mass535.22
IUPAC Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(c1cccc(F)c1)N(C)C)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C22H38FN5O.HI/c1-17(2)13-20(28-9-11-29-12-10-28)15-25-22(24-3)26-16-21(27(4)5)18-7-6-8-19(23)14-18;/h6-8,14,17,20-21H,9-13,15-16H2,1-5H3,(H2,24,25,26);1H
InChIKeyQFXFHNSORJKUKL-UHFFFAOYSA-N
XLogP2.96
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.49
LogP ≤ 52.96
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-[(3-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111876493
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111934890
1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111934891
1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110943878
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111266471
1-benzyl-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 110954790
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284588
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111691488
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 109444461
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350301
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313373

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111935762) is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is C/N=C(/NCC(c1cccc(F)c1)N(C)C)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is QFXFHNSORJKUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FN5O.HI/c1-17(2)13-20(28-9-11-29-12-10-28)15-25-22(24-3)26-16-21(27(4)5)18-7-6-8-19(23)14-18;/h6-8,14,17,20-21H,9-13,15-16H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 535.49 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111935762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).