1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

C18H27FN4O2 — CID 111136737

IUPAC1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(N2CCOCC2)c(F)c1)NCC1CCCO1
InChIInChI=1S/C18H27FN4O2/c1-20-18(22-13-15-3-2-8-25-15)21-12-14-4-5-17(16(19)11-14)23-6-9-24-10-7-23/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H2,20,21,22)
InChIKeyOBCQQRWATMTNLL-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.51
Rot. Bonds5

About 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine

1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (PubChem CID 111136737) has the molecular formula C18H27FN4O2 and a molecular weight of 350.44 g/mol. Its IUPAC name is 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
PubChem CID111136737
Molecular FormulaC18H27FN4O2
Molecular Weight350.44 g/mol
Exact Mass350.21
IUPAC Name1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
SMILESC/N=C(/NCc1ccc(N2CCOCC2)c(F)c1)NCC1CCCO1
InChIInChI=1S/C18H27FN4O2/c1-20-18(22-13-15-3-2-8-25-15)21-12-14-4-5-17(16(19)11-14)23-6-9-24-10-7-23/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H2,20,21,22)
InChIKeyOBCQQRWATMTNLL-UHFFFAOYSA-N
XLogP1.51
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232301
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111950505
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111270623
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138301
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138599
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472495
1-[(3-fluorophenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136641
N-tert-butyl-2-[[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111385428
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111792243
1-[2-(4-chlorophenyl)ethyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111196791
1-(1-cyclopentylpyrrolidin-3-yl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111920059
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387933

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine (CID 111136737) is 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is C/N=C(/NCc1ccc(N2CCOCC2)c(F)c1)NCC1CCCO1.
What is the InChIKey of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
The InChIKey is OBCQQRWATMTNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4O2/c1-20-18(22-13-15-3-2-8-25-15)21-12-14-4-5-17(16(19)11-14)23-6-9-24-10-7-23/h4-5,11,15H,2-3,6-10,12-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine?
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine has a molecular weight of 350.44 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 111136737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).