1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine

C19H31FN4O — CID 111129059

IUPAC1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCC(c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C19H31FN4O/c1-3-4-5-9-22-19(21-2)23-15-18(24-10-12-25-13-11-24)16-7-6-8-17(20)14-16/h6-8,14,18H,3-5,9-13,15H2,1-2H3,(H2,21,22,23)
InChIKeyWLICSSWSYPYLJK-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.55
Rot. Bonds8

About 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine

1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine (PubChem CID 111129059) has the molecular formula C19H31FN4O and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine.

Molecular Properties

Compound Name1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine
PubChem CID111129059
Molecular FormulaC19H31FN4O
Molecular Weight350.48 g/mol
Exact Mass350.25
IUPAC Name1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)NCC(c1cccc(F)c1)N1CCOCC1
InChIInChI=1S/C19H31FN4O/c1-3-4-5-9-22-19(21-2)23-15-18(24-10-12-25-13-11-24)16-7-6-8-17(20)14-16/h6-8,14,18H,3-5,9-13,15H2,1-2H3,(H2,21,22,23)
InChIKeyWLICSSWSYPYLJK-UHFFFAOYSA-N
XLogP2.55
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.55
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-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[3-[di(propan-2-yl)amino]propyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111691488
1-[2-(4-fluorophenyl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111230443
1-butan-2-yl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 110943878
1-(cyclopropylmethyl)-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111869687
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162126
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111380620
1-hexyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111160823
2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-hexylguanidine;hydroiodide
CID 111085600
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898847
1-butyl-3-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111151950
1-cyclopentyl-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 110990466

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine?
The IUPAC name of 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine (CID 111129059) is 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine.
What is the SMILES notation for 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine?
The canonical SMILES for 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine is CCCCCN/C(=N\C)NCC(c1cccc(F)c1)N1CCOCC1.
What is the InChIKey of 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine?
The InChIKey is WLICSSWSYPYLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31FN4O/c1-3-4-5-9-22-19(21-2)23-15-18(24-10-12-25-13-11-24)16-7-6-8-17(20)14-16/h6-8,14,18H,3-5,9-13,15H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine?
1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine has a molecular weight of 350.48 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine is sourced from PubChem (CID 111129059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).