1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

C23H30FN3O2 — CID 111880645

IUPAC1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N\C)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C23H30FN3O2/c1-3-29-21-7-5-4-6-18(21)16-26-22(25-2)27-17-23(12-14-28-15-13-23)19-8-10-20(24)11-9-19/h4-11H,3,12-17H2,1-2H3,(H2,25,26,27)
InChIKeyVWOIZHITFMRCRK-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.64
Rot. Bonds7

About 1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (PubChem CID 111880645) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
PubChem CID111880645
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESCCOc1ccccc1CN/C(=N\C)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C23H30FN3O2/c1-3-29-21-7-5-4-6-18(21)16-26-22(25-2)27-17-23(12-14-28-15-13-23)19-8-10-20(24)11-9-19/h4-11H,3,12-17H2,1-2H3,(H2,25,26,27)
InChIKeyVWOIZHITFMRCRK-UHFFFAOYSA-N
XLogP3.64
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216268
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856320
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111882006
1-[[4-(4-bromophenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216507
1-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217680
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine
CID 111225197
1-(2-ethoxyethyl)-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111894765
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266685
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418504
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847516
1-[(5-ethylthiophen-2-yl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111956682
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198422

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (CID 111880645) is 1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is CCOc1ccccc1CN/C(=N\C)NCC1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The InChIKey is VWOIZHITFMRCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-3-29-21-7-5-4-6-18(21)16-26-22(25-2)27-17-23(12-14-28-15-13-23)19-8-10-20(24)11-9-19/h4-11H,3,12-17H2,1-2H3,(H2,25,26,27).
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine has a molecular weight of 399.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111880645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).