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

C22H36FN5O — CID 111261663

IUPAC1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)NCC1CCCN1CC
InChIInChI=1S/C22H36FN5O/c1-3-24-22(25-16-20-9-6-10-27(20)4-2)26-17-21(28-11-13-29-14-12-28)18-7-5-8-19(23)15-18/h5,7-8,15,20-21H,3-4,6,9-14,16-17H2,1-2H3,(H2,24,25,26)
InChIKeyVHKWAGUJMHCAGE-UHFFFAOYSA-N
MW405.56 g/mol
LogP2.24
Rot. Bonds8

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

1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111261663) has the molecular formula C22H36FN5O and a molecular weight of 405.56 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111261663
Molecular FormulaC22H36FN5O
Molecular Weight405.56 g/mol
Exact Mass405.29
IUPAC Name1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)NCC1CCCN1CC
InChIInChI=1S/C22H36FN5O/c1-3-24-22(25-16-20-9-6-10-27(20)4-2)26-17-21(28-11-13-29-14-12-28)18-7-5-8-19(23)15-18/h5,7-8,15,20-21H,3-4,6,9-14,16-17H2,1-2H3,(H2,24,25,26)
InChIKeyVHKWAGUJMHCAGE-UHFFFAOYSA-N
XLogP2.24
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 52.24
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-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 110988194
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111261490
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111693226
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340391
N-ethyl-N'-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-4-methylpiperidine-1-carboximidamide
CID 111210947
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236076
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713883
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111765339
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111876724
2-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111794890
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111562710
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932711

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine (CID 111261663) is 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine is CCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)NCC1CCCN1CC.
What is the InChIKey of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is VHKWAGUJMHCAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36FN5O/c1-3-24-22(25-16-20-9-6-10-27(20)4-2)26-17-21(28-11-13-29-14-12-28)18-7-5-8-19(23)15-18/h5,7-8,15,20-21H,3-4,6,9-14,16-17H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 405.56 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111261663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).