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

C18H30FIN4O2 — CID 110972552

IUPAC1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(F)c1)NCCCN1CCOCC1.I
InChIInChI=1S/C18H29FN4O2.HI/c1-3-20-18(21-7-4-8-23-9-11-25-12-10-23)22-14-15-5-6-17(24-2)16(19)13-15;/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeySBUJVIRHKPNSLY-UHFFFAOYSA-N
MW480.37 g/mol
LogP2.23
Rot. Bonds8

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

1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110972552) has the molecular formula C18H30FIN4O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID110972552
Molecular FormulaC18H30FIN4O2
Molecular Weight480.37 g/mol
Exact Mass480.14
IUPAC Name1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(F)c1)NCCCN1CCOCC1.I
InChIInChI=1S/C18H29FN4O2.HI/c1-3-20-18(21-7-4-8-23-9-11-25-12-10-23)22-14-15-5-6-17(24-2)16(19)13-15;/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,20,21,22);1H
InChIKeySBUJVIRHKPNSLY-UHFFFAOYSA-N
XLogP2.23
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methoxy-4-propoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971475
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111833212
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971915
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111416087
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972299
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110971584
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971855
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642592

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110972552) is 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(F)c1)NCCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is SBUJVIRHKPNSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2.HI/c1-3-20-18(21-7-4-8-23-9-11-25-12-10-23)22-14-15-5-6-17(24-2)16(19)13-15;/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 480.37 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110972552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).