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

C22H38FN5O — CID 109475557

IUPAC1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCN1CCCN(C)CC1
InChIInChI=1S/C22H38FN5O/c1-4-20(29-21-10-6-9-19(23)17-21)18-26-22(24-5-2)25-11-7-13-28-14-8-12-27(3)15-16-28/h6,9-10,17,20H,4-5,7-8,11-16,18H2,1-3H3,(H2,24,25,26)
InChIKeyNOTOQBOWVCLOEO-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.57
Rot. Bonds10

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

1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (PubChem CID 109475557) has the molecular formula C22H38FN5O and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
PubChem CID109475557
Molecular FormulaC22H38FN5O
Molecular Weight407.58 g/mol
Exact Mass407.31
IUPAC Name1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
SMILESCCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCN1CCCN(C)CC1
InChIInChI=1S/C22H38FN5O/c1-4-20(29-21-10-6-9-19(23)17-21)18-26-22(24-5-2)25-11-7-13-28-14-8-12-27(3)15-16-28/h6,9-10,17,20H,4-5,7-8,11-16,18H2,1-3H3,(H2,24,25,26)
InChIKeyNOTOQBOWVCLOEO-UHFFFAOYSA-N
XLogP2.57
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-2-[2-(3-fluorophenoxy)butyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 109476156
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111681991
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 109475994
methyl 5-[[N-ethyl-N'-[2-(3-fluorophenoxy)butyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 109476140
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 109475157
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine
CID 109475281
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[2-(3-fluorophenoxy)butyl]guanidine
CID 109475585
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-methoxyethyl)guanidine
CID 109475869
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 109475755
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 109475920
1-ethyl-3-[2-(3-fluorophenoxy)butyl]-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475180
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]guanidine
CID 109476349

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine (CID 109475557) is 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is CCN/C(=N\CC(CC)Oc1cccc(F)c1)NCCCN1CCCN(C)CC1.
What is the InChIKey of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
The InChIKey is NOTOQBOWVCLOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38FN5O/c1-4-20(29-21-10-6-9-19(23)17-21)18-26-22(24-5-2)25-11-7-13-28-14-8-12-27(3)15-16-28/h6,9-10,17,20H,4-5,7-8,11-16,18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine?
1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine has a molecular weight of 407.58 g/mol, XLogP of 2.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-fluorophenoxy)butyl]-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine is sourced from PubChem (CID 109475557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).