2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine

C23H30FN5 — CID 111973266

IUPAC2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C23H30FN5/c1-4-25-23(28-14-17-7-5-6-8-19(17)16-29(2)3)26-12-11-18-15-27-22-10-9-20(24)13-21(18)22/h5-10,13,15,27H,4,11-12,14,16H2,1-3H3,(H2,25,26,28)
InChIKeyHLEIPWPJLMASLP-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.67
Rot. Bonds8

About 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine (PubChem CID 111973266) has the molecular formula C23H30FN5 and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
PubChem CID111973266
Molecular FormulaC23H30FN5
Molecular Weight395.53 g/mol
Exact Mass395.25
IUPAC Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCCc1c[nH]c2ccc(F)cc12
InChIInChI=1S/C23H30FN5/c1-4-25-23(28-14-17-7-5-6-8-19(17)16-29(2)3)26-12-11-18-15-27-22-10-9-20(24)13-21(18)22/h5-10,13,15,27H,4,11-12,14,16H2,1-3H3,(H2,25,26,28)
InChIKeyHLEIPWPJLMASLP-UHFFFAOYSA-N
XLogP3.67
TPSA55.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111973459
2-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111972645
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972586
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972914
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111972506
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111989106
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111826716
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 109407293
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111972634
2-[2-[cyclopropyl(methyl)amino]propyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111973052
1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-(isoquinolin-1-ylmethyl)guanidine;hydroiodide
CID 111972617
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111972422

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine (CID 111973266) is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine is CCN/C(=N\Cc1ccccc1CN(C)C)NCCc1c[nH]c2ccc(F)cc12.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
The InChIKey is HLEIPWPJLMASLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5/c1-4-25-23(28-14-17-7-5-6-8-19(17)16-29(2)3)26-12-11-18-15-27-22-10-9-20(24)13-21(18)22/h5-10,13,15,27H,4,11-12,14,16H2,1-3H3,(H2,25,26,28).
What are the key properties of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine?
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine has a molecular weight of 395.53 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(5-fluoro-1H-indol-3-yl)ethyl]guanidine is sourced from PubChem (CID 111973266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).