3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C21H30FIN4O — CID 111286314

IUPAC3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OCCN(C)C)c1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C21H29FN4O.HI/c1-23-21(26(4)16-18-8-5-9-19(22)13-18)24-15-17-7-6-10-20(14-17)27-12-11-25(2)3;/h5-10,13-14H,11-12,15-16H2,1-4H3,(H,23,24);1H
InChIKeyBMHUZOLQRYIHIA-UHFFFAOYSA-N
MW500.40 g/mol
LogP3.59
Rot. Bonds8

About 3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111286314) has the molecular formula C21H30FIN4O and a molecular weight of 500.40 g/mol. Its IUPAC name is 3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111286314
Molecular FormulaC21H30FIN4O
Molecular Weight500.40 g/mol
Exact Mass500.14
IUPAC Name3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OCCN(C)C)c1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C21H29FN4O.HI/c1-23-21(26(4)16-18-8-5-9-19(22)13-18)24-15-17-7-6-10-20(14-17)27-12-11-25(2)3;/h5-10,13-14H,11-12,15-16H2,1-4H3,(H,23,24);1H
InChIKeyBMHUZOLQRYIHIA-UHFFFAOYSA-N
XLogP3.59
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.40
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297320
1-[(2,4-dimethoxyphenyl)methyl]-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1,2-dimethylguanidine
CID 111297321
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 111306885
3-[7-(dimethylamino)heptyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111285230
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
3-[(3-methoxyphenyl)methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273598
3-[[6-(dimethylamino)-3-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 119131427
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111285351
N-ethyl-2-[3-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111307153
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111286132
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111285901
2-[3-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
CID 111305660

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111286314) is 3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1cccc(OCCN(C)C)c1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is BMHUZOLQRYIHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O.HI/c1-23-21(26(4)16-18-8-5-9-19(22)13-18)24-15-17-7-6-10-20(14-17)27-12-11-25(2)3;/h5-10,13-14H,11-12,15-16H2,1-4H3,(H,23,24);1H.
What are the key properties of 3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 500.40 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111286314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).