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

C21H33FN4O3 — CID 111645142

IUPAC1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C21H33FN4O3/c1-23-21(24-6-2-9-28-15-18-5-10-29-16-18)25-14-17-3-4-20(19(22)13-17)26-7-11-27-12-8-26/h3-4,13,18H,2,5-12,14-16H2,1H3,(H2,23,24,25)
InChIKeySGEDXCBVSBWZDJ-UHFFFAOYSA-N
MW408.52 g/mol
LogP1.77
Rot. Bonds9

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

1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111645142) has the molecular formula C21H33FN4O3 and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111645142
Molecular FormulaC21H33FN4O3
Molecular Weight408.52 g/mol
Exact Mass408.25
IUPAC Name1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCc1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C21H33FN4O3/c1-23-21(24-6-2-9-28-15-18-5-10-29-16-18)25-14-17-3-4-20(19(22)13-17)26-7-11-27-12-8-26/h3-4,13,18H,2,5-12,14-16H2,1H3,(H2,23,24,25)
InChIKeySGEDXCBVSBWZDJ-UHFFFAOYSA-N
XLogP1.77
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-ethoxyethyl)-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111896934
2-methyl-1-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646718
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111387933
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645773
tert-butyl N-[3-[[N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887483
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232301
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111645627
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472495
1-[3-[di(propan-2-yl)amino]propyl]-3-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methylguanidine
CID 111692714
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648217
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644065
1-[[3-(azepan-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645263

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111645142) is 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCc1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is SGEDXCBVSBWZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O3/c1-23-21(24-6-2-9-28-15-18-5-10-29-16-18)25-14-17-3-4-20(19(22)13-17)26-7-11-27-12-8-26/h3-4,13,18H,2,5-12,14-16H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 408.52 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111645142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).