1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine

C19H33FN4O — CID 111239503

IUPAC1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C19H33FN4O/c1-5-6-12-25-13-8-11-22-19(21-2)23-15-18(24(3)4)16-9-7-10-17(20)14-16/h7,9-10,14,18H,5-6,8,11-13,15H2,1-4H3,(H2,21,22,23)
InChIKeyLRYNABKJUNPVQQ-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.80
Rot. Bonds11

About 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine

1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111239503) has the molecular formula C19H33FN4O and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111239503
Molecular FormulaC19H33FN4O
Molecular Weight352.50 g/mol
Exact Mass352.26
IUPAC Name1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCCCOCCCN/C(=N\C)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C19H33FN4O/c1-5-6-12-25-13-8-11-22-19(21-2)23-15-18(24(3)4)16-9-7-10-17(20)14-16/h7,9-10,14,18H,5-6,8,11-13,15H2,1-4H3,(H2,21,22,23)
InChIKeyLRYNABKJUNPVQQ-UHFFFAOYSA-N
XLogP2.80
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.80
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-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111239502
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111238775
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111240309
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111361970
1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111151724
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111239169
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409232
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406509
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402244
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111238757
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111392835

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine (CID 111239503) is 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine is CCCCOCCCN/C(=N\C)NCC(c1cccc(F)c1)N(C)C.
What is the InChIKey of 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is LRYNABKJUNPVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33FN4O/c1-5-6-12-25-13-8-11-22-19(21-2)23-15-18(24(3)4)16-9-7-10-17(20)14-16/h7,9-10,14,18H,5-6,8,11-13,15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine?
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 352.50 g/mol, XLogP of 2.80, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111239503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).