2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

C19H31F2IN4 — CID 111965690

IUPAC2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cc(F)ccc1F)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C19H30F2N4.HI/c1-4-22-19(24-17-8-11-25(12-9-17)14(2)3)23-10-7-15-13-16(20)5-6-18(15)21;/h5-6,13-14,17H,4,7-12H2,1-3H3,(H2,22,23,24);1H
InChIKeyVYBMOOUEKUIMDY-UHFFFAOYSA-N
MW480.39 g/mol
LogP3.55
Rot. Bonds6

About 2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide

2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111965690) has the molecular formula C19H31F2IN4 and a molecular weight of 480.39 g/mol. Its IUPAC name is 2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111965690
Molecular FormulaC19H31F2IN4
Molecular Weight480.39 g/mol
Exact Mass480.16
IUPAC Name2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cc(F)ccc1F)NC1CCN(C(C)C)CC1.I
InChIInChI=1S/C19H30F2N4.HI/c1-4-22-19(24-17-8-11-25(12-9-17)14(2)3)23-10-7-15-13-16(20)5-6-18(15)21;/h5-6,13-14,17H,4,7-12H2,1-3H3,(H2,22,23,24);1H
InChIKeyVYBMOOUEKUIMDY-UHFFFAOYSA-N
XLogP3.55
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.39
LogP ≤ 53.55
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-cyclopentyl-2-[2-(2,5-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111965424
1-ethyl-2-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316663
1-[2-(2,5-difluorophenyl)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111965692
1-cyclopropyl-2-[2-(2,4-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111549026
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318039
2-[2-(3,5-dimethylphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111774921
2-[2-(2,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 111573052
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111316253
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111784320
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111497651
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111319213
1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-propylguanidine
CID 111318542

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide (CID 111965690) is 2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is CCN/C(=N\CCc1cc(F)ccc1F)NC1CCN(C(C)C)CC1.I.
What is the InChIKey of 2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is VYBMOOUEKUIMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F2N4.HI/c1-4-22-19(24-17-8-11-25(12-9-17)14(2)3)23-10-7-15-13-16(20)5-6-18(15)21;/h5-6,13-14,17H,4,7-12H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide?
2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 480.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-difluorophenyl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111965690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).