1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C19H31FIN3O — CID 111150425

IUPAC1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC1(c2cccc(F)c2)CCOCC1)NCC.I
InChIInChI=1S/C19H30FN3O.HI/c1-3-5-11-22-18(21-4-2)23-15-19(9-12-24-13-10-19)16-7-6-8-17(20)14-16;/h6-8,14H,3-5,9-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyWWEMELYYPQAVBU-UHFFFAOYSA-N
MW463.38 g/mol
LogP3.85
Rot. Bonds7

About 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111150425) has the molecular formula C19H31FIN3O and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111150425
Molecular FormulaC19H31FIN3O
Molecular Weight463.38 g/mol
Exact Mass463.15
IUPAC Name1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/CC1(c2cccc(F)c2)CCOCC1)NCC.I
InChIInChI=1S/C19H30FN3O.HI/c1-3-5-11-22-18(21-4-2)23-15-19(9-12-24-13-10-19)16-7-6-8-17(20)14-16;/h6-8,14H,3-5,9-13,15H2,1-2H3,(H2,21,22,23);1H
InChIKeyWWEMELYYPQAVBU-UHFFFAOYSA-N
XLogP3.85
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973559
1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111151250
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188469
tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886507
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350795
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652151
1-ethyl-3-propyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111227250
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973566
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine
CID 111158871
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111638861
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111638709

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111150425) is 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide is CCCCN/C(=N/CC1(c2cccc(F)c2)CCOCC1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is WWEMELYYPQAVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O.HI/c1-3-5-11-22-18(21-4-2)23-15-19(9-12-24-13-10-19)16-7-6-8-17(20)14-16;/h6-8,14H,3-5,9-13,15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 463.38 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111150425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).