1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine

C18H29FN4O — CID 111853274

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C18H29FN4O/c1-15-13-16(5-6-17(15)19)14-22-18(20-2)21-7-3-4-8-23-9-11-24-12-10-23/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,20,21,22)
InChIKeySUEKRLWEDROKAA-UHFFFAOYSA-N
MW336.45 g/mol
LogP1.91
Rot. Bonds7

About 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine

1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 111853274) has the molecular formula C18H29FN4O and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
PubChem CID111853274
Molecular FormulaC18H29FN4O
Molecular Weight336.45 g/mol
Exact Mass336.23
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C18H29FN4O/c1-15-13-16(5-6-17(15)19)14-22-18(20-2)21-7-3-4-8-23-9-11-24-12-10-23/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,20,21,22)
InChIKeySUEKRLWEDROKAA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111130958
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111181781
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111810512
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857478
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111362299
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111844759
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387933
1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854346
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111844758
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111709391

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine (CID 111853274) is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine is C/N=C(\NCCCCN1CCOCC1)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is SUEKRLWEDROKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-15-13-16(5-6-17(15)19)14-22-18(20-2)21-7-3-4-8-23-9-11-24-12-10-23/h5-6,13H,3-4,7-12,14H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine?
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine 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-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111853274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).