3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C21H33FN4O2 — CID 109383594

IUPAC3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)N(C)CC1CCOC1
InChIInChI=1S/C21H33FN4O2/c1-3-23-21(25(2)15-17-7-10-28-16-17)24-14-20(26-8-11-27-12-9-26)18-5-4-6-19(22)13-18/h4-6,13,17,20H,3,7-12,14-16H2,1-2H3,(H,23,24)
InChIKeySLFHHLMNEBFNTB-UHFFFAOYSA-N
MW392.52 g/mol
LogP2.13
Rot. Bonds7

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

3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109383594) has the molecular formula C21H33FN4O2 and a molecular weight of 392.52 g/mol. Its IUPAC name is 3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109383594
Molecular FormulaC21H33FN4O2
Molecular Weight392.52 g/mol
Exact Mass392.26
IUPAC Name3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)N(C)CC1CCOC1
InChIInChI=1S/C21H33FN4O2/c1-3-23-21(25(2)15-17-7-10-28-16-17)24-14-20(26-8-11-27-12-9-26)18-5-4-6-19(22)13-18/h4-6,13,17,20H,3,7-12,14-16H2,1-2H3,(H,23,24)
InChIKeySLFHHLMNEBFNTB-UHFFFAOYSA-N
XLogP2.13
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 52.13
H-Bond Donors ≤ 51
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

2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386282
N,N-diethyl-2-[[N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]carbamimidoyl]-methylamino]acetamide
CID 111009549
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
1-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 110988194
3-ethyl-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385010
N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide
CID 111210947
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenylethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386929
3-ethyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384370
3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine
CID 111311774
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
2-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109385004

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109383594) is 3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is SLFHHLMNEBFNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN4O2/c1-3-23-21(25(2)15-17-7-10-28-16-17)24-14-20(26-8-11-27-12-9-26)18-5-4-6-19(22)13-18/h4-6,13,17,20H,3,7-12,14-16H2,1-2H3,(H,23,24).
What are the key properties of 3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 392.52 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109383594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).