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

C24H41FIN5O2 — CID 111935688

IUPAC1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C24H40FN5O2.HI/c1-4-26-24(28-18-21(15-19(2)3)29-7-11-31-12-8-29)27-17-20-5-6-23(22(25)16-20)30-9-13-32-14-10-30;/h5-6,16,19,21H,4,7-15,17-18H2,1-3H3,(H2,26,27,28);1H
InChIKeyFHDKFEUVPXTLHI-UHFFFAOYSA-N
MW577.53 g/mol
LogP3.08
Rot. Bonds9

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

1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111935688) has the molecular formula C24H41FIN5O2 and a molecular weight of 577.53 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111935688
Molecular FormulaC24H41FIN5O2
Molecular Weight577.53 g/mol
Exact Mass577.23
IUPAC Name1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C24H40FN5O2.HI/c1-4-26-24(28-18-21(15-19(2)3)29-7-11-31-12-8-29)27-17-20-5-6-23(22(25)16-20)30-9-13-32-14-10-30;/h5-6,16,19,21H,4,7-15,17-18H2,1-3H3,(H2,26,27,28);1H
InChIKeyFHDKFEUVPXTLHI-UHFFFAOYSA-N
XLogP3.08
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.53
LogP ≤ 53.08
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-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178981
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(3-methylbutyl)guanidine;hydroiodide
CID 110979022
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111935506
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935307
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111934960
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266686
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine
CID 109468741
4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111872998
1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-2-[(3-nitrophenyl)methyl]guanidine
CID 111934961
1-(3-ethoxypropyl)-3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111224700
4-[[[N-ethyl-N'-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111872999
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351390

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111935688) is 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)c(F)c1)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is FHDKFEUVPXTLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40FN5O2.HI/c1-4-26-24(28-18-21(15-19(2)3)29-7-11-31-12-8-29)27-17-20-5-6-23(22(25)16-20)30-9-13-32-14-10-30;/h5-6,16,19,21H,4,7-15,17-18H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 577.53 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111935688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).