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

C23H38FIN4O — CID 111387781

IUPAC1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCC1(c2ccc(F)cc2)CCOCC1.I
InChIInChI=1S/C23H37FN4O.HI/c1-19-8-14-28(15-9-19)13-3-12-26-22(25-2)27-18-23(10-16-29-17-11-23)20-4-6-21(24)7-5-20;/h4-7,19H,3,8-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyBPYJUHLOFTWJPC-UHFFFAOYSA-N
MW532.49 g/mol
LogP3.78
Rot. Bonds7

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

1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111387781) has the molecular formula C23H38FIN4O and a molecular weight of 532.49 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
PubChem CID111387781
Molecular FormulaC23H38FIN4O
Molecular Weight532.49 g/mol
Exact Mass532.21
IUPAC Name1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCC1(c2ccc(F)cc2)CCOCC1.I
InChIInChI=1S/C23H37FN4O.HI/c1-19-8-14-28(15-9-19)13-3-12-26-22(25-2)27-18-23(10-16-29-17-11-23)20-4-6-21(24)7-5-20;/h4-7,19H,3,8-18H2,1-2H3,(H2,25,26,27);1H
InChIKeyBPYJUHLOFTWJPC-UHFFFAOYSA-N
XLogP3.78
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386682
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine
CID 111225197
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111518865
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198421
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111229102
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111277895
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198422
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418504
1-(2-ethoxyethyl)-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111894765
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143979
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081339
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416666

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide (CID 111387781) is 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCN1CCC(C)CC1)NCC1(c2ccc(F)cc2)CCOCC1.I.
What is the InChIKey of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is BPYJUHLOFTWJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37FN4O.HI/c1-19-8-14-28(15-9-19)13-3-12-26-22(25-2)27-18-23(10-16-29-17-11-23)20-4-6-21(24)7-5-20;/h4-7,19H,3,8-18H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide?
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 532.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111387781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).