1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C22H32FIN4O3 — CID 111969038

IUPAC1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)Cc1ccc(F)cc1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H31FN4O3.HI/c1-24-22(25-10-11-27(2)15-16-6-8-18(23)9-7-16)26-14-17-12-19(28-3)21(30-5)20(13-17)29-4;/h6-9,12-13H,10-11,14-15H2,1-5H3,(H2,24,25,26);1H
InChIKeyXHLQLQPWJFHTBN-UHFFFAOYSA-N
MW546.43 g/mol
LogP3.27
Rot. Bonds10

About 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111969038) has the molecular formula C22H32FIN4O3 and a molecular weight of 546.43 g/mol. Its IUPAC name is 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111969038
Molecular FormulaC22H32FIN4O3
Molecular Weight546.43 g/mol
Exact Mass546.15
IUPAC Name1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)Cc1ccc(F)cc1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C22H31FN4O3.HI/c1-24-22(25-10-11-27(2)15-16-6-8-18(23)9-7-16)26-14-17-12-19(28-3)21(30-5)20(13-17)29-4;/h6-9,12-13H,10-11,14-15H2,1-5H3,(H2,24,25,26);1H
InChIKeyXHLQLQPWJFHTBN-UHFFFAOYSA-N
XLogP3.27
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376920
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377393
1-[2-[benzyl(methyl)amino]ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232999
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111831601
N,N-dimethyl-4-[[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111377918
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
1-[(4-fluorophenyl)methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111650895
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-[3-[4-(dimethylamino)phenyl]propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377768
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111786400
2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377291

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111969038) is 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCN(C)Cc1ccc(F)cc1)NCc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XHLQLQPWJFHTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN4O3.HI/c1-24-22(25-10-11-27(2)15-16-6-8-18(23)9-7-16)26-14-17-12-19(28-3)21(30-5)20(13-17)29-4;/h6-9,12-13H,10-11,14-15H2,1-5H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 546.43 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111969038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).