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

C19H31FIN3O — CID 111158280

IUPAC1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCC1(c2ccc(F)cc2)CCOCC1.I
InChIInChI=1S/C19H30FN3O.HI/c1-4-5-12-23(3)18(21-2)22-15-19(10-13-24-14-11-19)16-6-8-17(20)9-7-16;/h6-9H,4-5,10-15H2,1-3H3,(H,21,22);1H
InChIKeyBILGKYKPUNGOCM-UHFFFAOYSA-N
MW463.38 g/mol
LogP3.80
Rot. Bonds6

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

1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111158280) has the molecular formula C19H31FIN3O and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111158280
Molecular FormulaC19H31FIN3O
Molecular Weight463.38 g/mol
Exact Mass463.15
IUPAC Name1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCC1(c2ccc(F)cc2)CCOCC1.I
InChIInChI=1S/C19H30FN3O.HI/c1-4-5-12-23(3)18(21-2)22-15-19(10-13-24-14-11-19)16-6-8-17(20)9-7-16;/h6-9H,4-5,10-15H2,1-3H3,(H,21,22);1H
InChIKeyBILGKYKPUNGOCM-UHFFFAOYSA-N
XLogP3.80
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-butyl-1,2-dimethylguanidine
CID 111159974
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111307317
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111287660
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine
CID 111225197
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497452
1,2-dimethyl-1-pent-4-enyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 109498393
3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499293
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111124119
3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423439
1-[(5-ethylthiophen-2-yl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111956682
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine
CID 111158871
1-(2-ethoxyethyl)-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111894765

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 111158280) is 1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N\C)NCC1(c2ccc(F)cc2)CCOCC1.I.
What is the InChIKey of 1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is BILGKYKPUNGOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O.HI/c1-4-5-12-23(3)18(21-2)22-15-19(10-13-24-14-11-19)16-6-8-17(20)9-7-16;/h6-9H,4-5,10-15H2,1-3H3,(H,21,22);1H.
What are the key properties of 1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 463.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111158280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).