1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide

C17H30FIN4 — CID 111180530

IUPAC1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCC(c1cccc(F)c1)N(C)C.I
InChIInChI=1S/C17H29FN4.HI/c1-6-19-17(20-11-13(2)3)21-12-16(22(4)5)14-8-7-9-15(18)10-14;/h7-10,13,16H,6,11-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyBQOWBKGAQGYSAN-UHFFFAOYSA-N
MW436.36 g/mol
LogP3.26
Rot. Bonds7

About 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide

1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111180530) has the molecular formula C17H30FIN4 and a molecular weight of 436.36 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111180530
Molecular FormulaC17H30FIN4
Molecular Weight436.36 g/mol
Exact Mass436.15
IUPAC Name1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)C)NCC(c1cccc(F)c1)N(C)C.I
InChIInChI=1S/C17H29FN4.HI/c1-6-19-17(20-11-13(2)3)21-12-16(22(4)5)14-8-7-9-15(18)10-14;/h7-10,13,16H,6,11-12H2,1-5H3,(H2,19,20,21);1H
InChIKeyBQOWBKGAQGYSAN-UHFFFAOYSA-N
XLogP3.26
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111178403
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938328
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine
CID 109418370
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524447
2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111879154
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313373
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110975535
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180888
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(3-fluorophenyl)methyl]guanidine
CID 111878061
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111406509
2-[2-(dimethylamino)-2-phenylethyl]-1,3-diethylguanidine;hydroiodide
CID 110924919
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-(2-methylpropyl)guanidine
CID 111180331

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide (CID 111180530) is 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)C)NCC(c1cccc(F)c1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is BQOWBKGAQGYSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4.HI/c1-6-19-17(20-11-13(2)3)21-12-16(22(4)5)14-8-7-9-15(18)10-14;/h7-10,13,16H,6,11-12H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 436.36 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111180530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).