1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine

C21H37FN4O2 — CID 110997969

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC(C)CCCN(CC)CC
InChIInChI=1S/C21H37FN4O2/c1-5-23-21(25-17(4)9-8-14-26(6-2)7-3)24-15-19(27)16-28-20-12-10-18(22)11-13-20/h10-13,17,19,27H,5-9,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyPKLZACXTFQBHFU-UHFFFAOYSA-N
MW396.55 g/mol
LogP2.63
Rot. Bonds13

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine (PubChem CID 110997969) has the molecular formula C21H37FN4O2 and a molecular weight of 396.55 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
PubChem CID110997969
Molecular FormulaC21H37FN4O2
Molecular Weight396.55 g/mol
Exact Mass396.29
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)NC(C)CCCN(CC)CC
InChIInChI=1S/C21H37FN4O2/c1-5-23-21(25-17(4)9-8-14-26(6-2)7-3)24-15-19(27)16-28-20-12-10-18(22)11-13-20/h10-13,17,19,27H,5-9,14-16H2,1-4H3,(H2,23,24,25)
InChIKeyPKLZACXTFQBHFU-UHFFFAOYSA-N
XLogP2.63
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.55
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125537
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110998758
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417508
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200055
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110997568
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 110997735
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415199
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111990686
3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide
CID 111992479
1-butan-2-yl-3-ethyl-2-[4-(4-fluorophenoxy)butyl]guanidine
CID 110944780
1-butan-2-yl-3-ethyl-2-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 110943993
3-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 111995063

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine (CID 110997969) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine is CCN/C(=N\CC(O)COc1ccc(F)cc1)NC(C)CCCN(CC)CC.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine?
The InChIKey is PKLZACXTFQBHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FN4O2/c1-5-23-21(25-17(4)9-8-14-26(6-2)7-3)24-15-19(27)16-28-20-12-10-18(22)11-13-20/h10-13,17,19,27H,5-9,14-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine has a molecular weight of 396.55 g/mol, XLogP of 2.63, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine is sourced from PubChem (CID 110997969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).