1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine

C21H35FN4O — CID 111018579

IUPAC1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CCCCOc2ccc(F)cc2)NCC)CC1
InChIInChI=1S/C21H35FN4O/c1-3-14-26-15-11-19(12-16-26)25-21(23-4-2)24-13-5-6-17-27-20-9-7-18(22)8-10-20/h7-10,19H,3-6,11-17H2,1-2H3,(H2,23,24,25)
InChIKeyUHQPABRIUHQORS-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.41
Rot. Bonds10

About 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine

1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine (PubChem CID 111018579) has the molecular formula C21H35FN4O and a molecular weight of 378.54 g/mol. Its IUPAC name is 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine
PubChem CID111018579
Molecular FormulaC21H35FN4O
Molecular Weight378.54 g/mol
Exact Mass378.28
IUPAC Name1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine
SMILESCCCN1CCC(N/C(=N/CCCCOc2ccc(F)cc2)NCC)CC1
InChIInChI=1S/C21H35FN4O/c1-3-14-26-15-11-19(12-16-26)25-21(23-4-2)24-13-5-6-17-27-20-9-7-18(22)8-10-20/h7-10,19H,3-6,11-17H2,1-2H3,(H2,23,24,25)
InChIKeyUHQPABRIUHQORS-UHFFFAOYSA-N
XLogP3.41
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.41
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-2-(3-phenoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018552
1-cyclopropyl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110988257
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017376
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018480
1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111791654
1-ethyl-2-(3-methoxypropyl)-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018414
2-(2-butoxyethyl)-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019880
2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017072
1-ethyl-2-[2-(2-methylphenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019928
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111142456
1-ethyl-2-(5-methylhexyl)-3-(1-propylpiperidin-4-yl)guanidine
CID 111791545
2-[4-(4-benzylpiperazin-1-yl)butyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111019001

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine (CID 111018579) is 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine is CCCN1CCC(N/C(=N/CCCCOc2ccc(F)cc2)NCC)CC1.
What is the InChIKey of 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine?
The InChIKey is UHQPABRIUHQORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FN4O/c1-3-14-26-15-11-19(12-16-26)25-21(23-4-2)24-13-5-6-17-27-20-9-7-18(22)8-10-20/h7-10,19H,3-6,11-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine?
1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine has a molecular weight of 378.54 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[4-(4-fluorophenoxy)butyl]-3-(1-propylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111018579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).