1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine

C21H37FN4O — CID 111779751

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NC(C)CCCN(CC)CC
InChIInChI=1S/C21H37FN4O/c1-6-23-21(25-17(4)10-9-13-26(7-2)8-3)24-15-18-11-12-20(22)19(14-18)16-27-5/h11-12,14,17H,6-10,13,15-16H2,1-5H3,(H2,23,24,25)
InChIKeyOIJWNVSGONSTIM-UHFFFAOYSA-N
MW380.55 g/mol
LogP3.54
Rot. Bonds12

About 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine

1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine (PubChem CID 111779751) has the molecular formula C21H37FN4O and a molecular weight of 380.55 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
PubChem CID111779751
Molecular FormulaC21H37FN4O
Molecular Weight380.55 g/mol
Exact Mass380.30
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(COC)c1)NC(C)CCCN(CC)CC
InChIInChI=1S/C21H37FN4O/c1-6-23-21(25-17(4)10-9-13-26(7-2)8-3)24-15-18-11-12-20(22)19(14-18)16-27-5/h11-12,14,17H,6-10,13,15-16H2,1-5H3,(H2,23,24,25)
InChIKeyOIJWNVSGONSTIM-UHFFFAOYSA-N
XLogP3.54
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 110999054
1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108952
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]guanidine;hydroiodide
CID 110997720
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(4-methylsulfanylphenyl)methyl]guanidine
CID 110997735
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 110997573
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 110998997
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]guanidine;hydroiodide
CID 110999352
4-[[[[5-(diethylamino)pentan-2-ylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 110997589
1-[5-(diethylamino)pentan-2-yl]-2-[(2-ethoxy-4-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110997672
1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111547151
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-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]guanidine;hydroiodide
CID 110999420

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine (CID 111779751) is 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)c(COC)c1)NC(C)CCCN(CC)CC.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
The InChIKey is OIJWNVSGONSTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FN4O/c1-6-23-21(25-17(4)10-9-13-26(7-2)8-3)24-15-18-11-12-20(22)19(14-18)16-27-5/h11-12,14,17H,6-10,13,15-16H2,1-5H3,(H2,23,24,25).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine?
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine has a molecular weight of 380.55 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111779751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).