1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine

C22H28FN3O — CID 111266997

IUPAC1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H28FN3O/c1-2-24-21(25-16-18-8-6-7-11-20(18)23)26-17-22(12-14-27-15-13-22)19-9-4-3-5-10-19/h3-11H,2,12-17H2,1H3,(H2,24,25,26)
InChIKeyNPBRKHQPSUCRER-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.63
Rot. Bonds6

About 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine

1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine (PubChem CID 111266997) has the molecular formula C22H28FN3O and a molecular weight of 369.48 g/mol. Its IUPAC name is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
PubChem CID111266997
Molecular FormulaC22H28FN3O
Molecular Weight369.48 g/mol
Exact Mass369.22
IUPAC Name1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1F)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H28FN3O/c1-2-24-21(25-16-18-8-6-7-11-20(18)23)26-17-22(12-14-27-15-13-22)19-9-4-3-5-10-19/h3-11H,2,12-17H2,1H3,(H2,24,25,26)
InChIKeyNPBRKHQPSUCRER-UHFFFAOYSA-N
XLogP3.63
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111903023
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111783643
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111902565
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111794968
1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850688
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111829820
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111230903
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111829826
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856002
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine
CID 111903099
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111608400
1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111260313

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine (CID 111266997) is 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine is CCN/C(=N\Cc1ccccc1F)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The InChIKey is NPBRKHQPSUCRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O/c1-2-24-21(25-16-18-8-6-7-11-20(18)23)26-17-22(12-14-27-15-13-22)19-9-4-3-5-10-19/h3-11H,2,12-17H2,1H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine?
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine has a molecular weight of 369.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111266997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).