1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C21H27FN4O — CID 111232589

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H27FN4O/c1-23-21(25-15-18-6-8-20(22)9-7-18)24-14-17-2-4-19(5-3-17)16-26-10-12-27-13-11-26/h2-9H,10-16H2,1H3,(H2,23,24,25)
InChIKeyLYTKKPBGYGUJIB-UHFFFAOYSA-N
MW370.47 g/mol
LogP2.52
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111232589) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111232589
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(F)cc1)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H27FN4O/c1-23-21(25-15-18-6-8-20(22)9-7-18)24-14-17-2-4-19(5-3-17)16-26-10-12-27-13-11-26/h2-9H,10-16H2,1H3,(H2,23,24,25)
InChIKeyLYTKKPBGYGUJIB-UHFFFAOYSA-N
XLogP2.52
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.52
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-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111178482
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111396108
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111893773
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111973292
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111307469
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036407
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111202091
1-(2-ethoxyethyl)-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111896616
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970419
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110913818
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111881743

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111232589) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(F)cc1)NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is LYTKKPBGYGUJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-23-21(25-15-18-6-8-20(22)9-7-18)24-14-17-2-4-19(5-3-17)16-26-10-12-27-13-11-26/h2-9H,10-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 370.47 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111232589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).