1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

C20H35FN4O — CID 111684470

IUPAC1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCCCN(C)C(C)C
InChIInChI=1S/C20H35FN4O/c1-6-22-20(23-13-9-10-14-25(5)16(2)3)24-15-17(4)26-19-12-8-7-11-18(19)21/h7-8,11-12,16-17H,6,9-10,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyKWNXBPKLWFXKAC-UHFFFAOYSA-N
MW366.53 g/mol
LogP3.27
Rot. Bonds11

About 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine

1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (PubChem CID 111684470) has the molecular formula C20H35FN4O and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
PubChem CID111684470
Molecular FormulaC20H35FN4O
Molecular Weight366.53 g/mol
Exact Mass366.28
IUPAC Name1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1F)NCCCCN(C)C(C)C
InChIInChI=1S/C20H35FN4O/c1-6-22-20(23-13-9-10-14-25(5)16(2)3)24-15-17(4)26-19-12-8-7-11-18(19)21/h7-8,11-12,16-17H,6,9-10,13-15H2,1-5H3,(H2,22,23,24)
InChIKeyKWNXBPKLWFXKAC-UHFFFAOYSA-N
XLogP3.27
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(2-fluorophenoxy)propyl]guanidine
CID 111684134
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111685107
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111987932
1-[3-(dimethylamino)propyl]-3-ethyl-2-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686589
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111684504
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404435
1-[4-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111684317
N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111684644
1-[3-(diethylamino)propyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111683154
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111903006
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)guanidine
CID 111494506
N-[2-[[N-ethyl-N'-[2-(2-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111684954

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine (CID 111684470) is 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is CCN/C(=N\CC(C)Oc1ccccc1F)NCCCCN(C)C(C)C.
What is the InChIKey of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
The InChIKey is KWNXBPKLWFXKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35FN4O/c1-6-22-20(23-13-9-10-14-25(5)16(2)3)24-15-17(4)26-19-12-8-7-11-18(19)21/h7-8,11-12,16-17H,6,9-10,13-15H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine?
1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine has a molecular weight of 366.53 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-fluorophenoxy)propyl]-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine is sourced from PubChem (CID 111684470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).