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

C19H30FN3O — CID 111151250

IUPAC1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
SMILESCCCCN/C(=N/CC1(c2ccc(F)cc2)CCOCC1)NCC
InChIInChI=1S/C19H30FN3O/c1-3-5-12-22-18(21-4-2)23-15-19(10-13-24-14-11-19)16-6-8-17(20)9-7-16/h6-9H,3-5,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyMGJUWYPILQZSKW-UHFFFAOYSA-N
MW335.47 g/mol
LogP3.23
Rot. Bonds7

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

1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine (PubChem CID 111151250) has the molecular formula C19H30FN3O and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
PubChem CID111151250
Molecular FormulaC19H30FN3O
Molecular Weight335.47 g/mol
Exact Mass335.24
IUPAC Name1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
SMILESCCCCN/C(=N/CC1(c2ccc(F)cc2)CCOCC1)NCC
InChIInChI=1S/C19H30FN3O/c1-3-5-12-22-18(21-4-2)23-15-19(10-13-24-14-11-19)16-6-8-17(20)9-7-16/h6-9H,3-5,10-15H2,1-2H3,(H2,21,22,23)
InChIKeyMGJUWYPILQZSKW-UHFFFAOYSA-N
XLogP3.23
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(2-methylpropyl)guanidine
CID 111180013
tert-butyl N-[3-[[N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886750
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111392614
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-propan-2-ylguanidine
CID 111126069
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644607
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111213029
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976134
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973559
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229954

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine (CID 111151250) is 1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine is CCCCN/C(=N/CC1(c2ccc(F)cc2)CCOCC1)NCC.
What is the InChIKey of 1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine?
The InChIKey is MGJUWYPILQZSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O/c1-3-5-12-22-18(21-4-2)23-15-19(10-13-24-14-11-19)16-6-8-17(20)9-7-16/h6-9H,3-5,10-15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine?
1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine has a molecular weight of 335.47 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111151250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).