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

C18H29FN4O — CID 111847207

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCC1CCCN1CCOC
InChIInChI=1S/C18H29FN4O/c1-14-6-7-15(11-17(14)19)12-21-18(20-2)22-13-16-5-4-8-23(16)9-10-24-3/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyXVNLBOWODBBZFF-UHFFFAOYSA-N
MW336.45 g/mol
LogP1.91
Rot. Bonds7

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

1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine (PubChem CID 111847207) has the molecular formula C18H29FN4O and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
PubChem CID111847207
Molecular FormulaC18H29FN4O
Molecular Weight336.45 g/mol
Exact Mass336.23
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(C)c(F)c1)NCC1CCCN1CCOC
InChIInChI=1S/C18H29FN4O/c1-14-6-7-15(11-17(14)19)12-21-18(20-2)22-13-16-5-4-8-23(16)9-10-24-3/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3,(H2,20,21,22)
InChIKeyXVNLBOWODBBZFF-UHFFFAOYSA-N
XLogP1.91
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.91
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

1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244755
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202073
1-[(2,4-dimethylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111938789
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359186
1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111648640
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134605
1-[(4-bromo-3-fluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111260451
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111854400
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006110
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111845747
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975800
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111708794

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine (CID 111847207) is 1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine is C/N=C(/NCc1ccc(C)c(F)c1)NCC1CCCN1CCOC.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine?
The InChIKey is XVNLBOWODBBZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-14-6-7-15(11-17(14)19)12-21-18(20-2)22-13-16-5-4-8-23(16)9-10-24-3/h6-7,11,16H,4-5,8-10,12-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine?
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine has a molecular weight of 336.45 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111847207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).