1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine

C19H31FN4O — CID 111854400

IUPAC1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCC1CCCN1CCOC
InChIInChI=1S/C19H31FN4O/c1-4-21-19(22-13-16-7-8-18(20)15(2)12-16)23-14-17-6-5-9-24(17)10-11-25-3/h7-8,12,17H,4-6,9-11,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyAISOMDKOGGBYOO-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.30
Rot. Bonds8

About 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine

1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine (PubChem CID 111854400) has the molecular formula C19H31FN4O and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
PubChem CID111854400
Molecular FormulaC19H31FN4O
Molecular Weight350.48 g/mol
Exact Mass350.25
IUPAC Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCC1CCCN1CCOC
InChIInChI=1S/C19H31FN4O/c1-4-21-19(22-13-16-7-8-18(20)15(2)12-16)23-14-17-6-5-9-24(17)10-11-25-3/h7-8,12,17H,4-6,9-11,13-14H2,1-3H3,(H2,21,22,23)
InChIKeyAISOMDKOGGBYOO-UHFFFAOYSA-N
XLogP2.30
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111132513
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393904
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413078
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 109431515
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111847207
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111591296
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111660671
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111260796
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322926
2-[(4-bromophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111749913
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111261821
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111654390

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine (CID 111854400) is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)c(C)c1)NCC1CCCN1CCOC.
What is the InChIKey of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The InChIKey is AISOMDKOGGBYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O/c1-4-21-19(22-13-16-7-8-18(20)15(2)12-16)23-14-17-6-5-9-24(17)10-11-25-3/h7-8,12,17H,4-6,9-11,13-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine has a molecular weight of 350.48 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine is sourced from PubChem (CID 111854400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).