1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

C24H36FN5O2 — CID 111675108

IUPAC1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCC(c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C24H36FN5O2/c1-4-18(5-2)22-15-21(32-29-22)16-27-24(26-6-3)28-17-23(30-10-12-31-13-11-30)19-8-7-9-20(25)14-19/h7-9,14-15,18,23H,4-6,10-13,16-17H2,1-3H3,(H2,26,27,28)
InChIKeyQJPNJPBOHWDGQE-UHFFFAOYSA-N
MW445.58 g/mol
LogP3.85
Rot. Bonds10

About 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine

1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111675108) has the molecular formula C24H36FN5O2 and a molecular weight of 445.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111675108
Molecular FormulaC24H36FN5O2
Molecular Weight445.58 g/mol
Exact Mass445.29
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(CC)CC)no1)NCC(c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C24H36FN5O2/c1-4-18(5-2)22-15-21(32-29-22)16-27-24(26-6-3)28-17-23(30-10-12-31-13-11-30)19-8-7-9-20(25)14-19/h7-9,14-15,18,23H,4-6,10-13,16-17H2,1-3H3,(H2,26,27,28)
InChIKeyQJPNJPBOHWDGQE-UHFFFAOYSA-N
XLogP3.85
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111876724
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587571
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111312998
1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216744
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111675452
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111674804
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111676372
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111784170
1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110943878
1-ethyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111259389
1-ethyl-3-(2-phenylbutyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586945
2-[[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111674844

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111675108) is 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(CC)CC)no1)NCC(c1cccc(F)c1)N1CCOCC1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is QJPNJPBOHWDGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN5O2/c1-4-18(5-2)22-15-21(32-29-22)16-27-24(26-6-3)28-17-23(30-10-12-31-13-11-30)19-8-7-9-20(25)14-19/h7-9,14-15,18,23H,4-6,10-13,16-17H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 445.58 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111675108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).