1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine

C21H33FN4O2 — CID 111188469

IUPAC1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCCN1CCOCC1
InChIInChI=1S/C21H33FN4O2/c1-2-23-20(24-8-9-26-10-14-28-15-11-26)25-17-21(6-12-27-13-7-21)18-4-3-5-19(22)16-18/h3-5,16H,2,6-15,17H2,1H3,(H2,23,24,25)
InChIKeyZSZIPCCXGPXPDR-UHFFFAOYSA-N
MW392.52 g/mol
LogP1.76
Rot. Bonds7

About 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine

1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111188469) has the molecular formula C21H33FN4O2 and a molecular weight of 392.52 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111188469
Molecular FormulaC21H33FN4O2
Molecular Weight392.52 g/mol
Exact Mass392.26
IUPAC Name1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCCN1CCOCC1
InChIInChI=1S/C21H33FN4O2/c1-2-23-20(24-8-9-26-10-14-28-15-11-26)25-17-21(6-12-27-13-7-21)18-4-3-5-19(22)16-18/h3-5,16H,2,6-15,17H2,1H3,(H2,23,24,25)
InChIKeyZSZIPCCXGPXPDR-UHFFFAOYSA-N
XLogP1.76
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 51.76
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-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973559
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110972749
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350795
tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886507
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652151
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111188305
1-(2-ethoxyethyl)-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111639072
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111638875
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111503041
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine (CID 111188469) is 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine is CCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCCN1CCOCC1.
What is the InChIKey of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is ZSZIPCCXGPXPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O2/c1-2-23-20(24-8-9-26-10-14-28-15-11-26)25-17-21(6-12-27-13-7-21)18-4-3-5-19(22)16-18/h3-5,16H,2,6-15,17H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine?
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 392.52 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111188469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).