1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

C24H33FIN3O3 — CID 111213398

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCC1(c2cccc(F)c2)CCOCC1.I
InChIInChI=1S/C24H32FN3O3.HI/c1-26-23(27-12-9-18-7-8-21(29-2)22(15-18)30-3)28-17-24(10-13-31-14-11-24)19-5-4-6-20(25)16-19;/h4-8,15-16H,9-14,17H2,1-3H3,(H2,26,27,28);1H
InChIKeyDPYIRLFUTOHBDH-UHFFFAOYSA-N
MW557.45 g/mol
LogP3.92
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111213398) has the molecular formula C24H33FIN3O3 and a molecular weight of 557.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111213398
Molecular FormulaC24H33FIN3O3
Molecular Weight557.45 g/mol
Exact Mass557.16
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCC1(c2cccc(F)c2)CCOCC1.I
InChIInChI=1S/C24H32FN3O3.HI/c1-26-23(27-12-9-18-7-8-21(29-2)22(15-18)30-3)28-17-24(10-13-31-14-11-24)19-5-4-6-20(25)16-19;/h4-8,15-16H,9-14,17H2,1-3H3,(H2,26,27,28);1H
InChIKeyDPYIRLFUTOHBDH-UHFFFAOYSA-N
XLogP3.92
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(3-chlorophenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111358138
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111639391
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111638310
1-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111200288
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474784
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(3-fluorophenyl)propyl]-2-methylguanidine
CID 111836217
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-2-methylguanidine
CID 111638996
N-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111639557
2-[4-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111639578
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111357631

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide (CID 111213398) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccc(OC)c(OC)c1)NCC1(c2cccc(F)c2)CCOCC1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is DPYIRLFUTOHBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3.HI/c1-26-23(27-12-9-18-7-8-21(29-2)22(15-18)30-3)28-17-24(10-13-31-14-11-24)19-5-4-6-20(25)16-19;/h4-8,15-16H,9-14,17H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 557.45 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111213398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).