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

C20H32FN3O — CID 111158871

IUPAC1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine
SMILESCCCCN(C)/C(=N/CC1(c2cccc(F)c2)CCOCC1)NCC
InChIInChI=1S/C20H32FN3O/c1-4-6-12-24(3)19(22-5-2)23-16-20(10-13-25-14-11-20)17-8-7-9-18(21)15-17/h7-9,15H,4-6,10-14,16H2,1-3H3,(H,22,23)
InChIKeyADEMJURWWLCIGD-UHFFFAOYSA-N
MW349.49 g/mol
LogP3.57
Rot. Bonds7

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

1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine (PubChem CID 111158871) has the molecular formula C20H32FN3O and a molecular weight of 349.49 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine
PubChem CID111158871
Molecular FormulaC20H32FN3O
Molecular Weight349.49 g/mol
Exact Mass349.25
IUPAC Name1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine
SMILESCCCCN(C)/C(=N/CC1(c2cccc(F)c2)CCOCC1)NCC
InChIInChI=1S/C20H32FN3O/c1-4-6-12-24(3)19(22-5-2)23-16-20(10-13-25-14-11-20)17-8-7-9-18(21)15-17/h7-9,15H,4-6,10-14,16H2,1-3H3,(H,22,23)
InChIKeyADEMJURWWLCIGD-UHFFFAOYSA-N
XLogP3.57
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
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-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158534
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497452
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
CID 111158600
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652151
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973559
1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine
CID 111159549
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188469
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 109382895
tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886507
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350795

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine?
The IUPAC name of 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine (CID 111158871) is 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine?
The canonical SMILES for 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine is CCCCN(C)/C(=N/CC1(c2cccc(F)c2)CCOCC1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine?
The InChIKey is ADEMJURWWLCIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O/c1-4-6-12-24(3)19(22-5-2)23-16-20(10-13-25-14-11-20)17-8-7-9-18(21)15-17/h7-9,15H,4-6,10-14,16H2,1-3H3,(H,22,23).
What are the key properties of 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine?
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine has a molecular weight of 349.49 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-methylguanidine is sourced from PubChem (CID 111158871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).