1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C18H29F2IN4O — CID 110971842

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCc1c(F)cccc1F.I
InChIInChI=1S/C18H28F2N4O.HI/c1-2-21-18(22-8-4-10-24-11-13-25-14-12-24)23-9-7-15-16(19)5-3-6-17(15)20;/h3,5-6H,2,4,7-14H2,1H3,(H2,21,22,23);1H
InChIKeyFFXFCRGRTZMYOJ-UHFFFAOYSA-N
MW482.36 g/mol
LogP2.40
Rot. Bonds8

About 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 110971842) has the molecular formula C18H29F2IN4O and a molecular weight of 482.36 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID110971842
Molecular FormulaC18H29F2IN4O
Molecular Weight482.36 g/mol
Exact Mass482.14
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCN1CCOCC1)NCCc1c(F)cccc1F.I
InChIInChI=1S/C18H28F2N4O.HI/c1-2-21-18(22-8-4-10-24-11-13-25-14-12-24)23-9-7-15-16(19)5-3-6-17(15)20;/h3,5-6H,2,4,7-14H2,1H3,(H2,21,22,23);1H
InChIKeyFFXFCRGRTZMYOJ-UHFFFAOYSA-N
XLogP2.40
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 52.40
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111762224
1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350381
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(3-phenylpropyl)guanidine
CID 110972271
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 111883185
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110973033
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(3-phenylpropyl)guanidine
CID 111199504
2-[3-(azepan-1-yl)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188192
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972978
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972505
1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547754
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 110940029
1-[2-(2,6-difluorophenyl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945890

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 110971842) is 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCOCC1)NCCc1c(F)cccc1F.I.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is FFXFCRGRTZMYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4O.HI/c1-2-21-18(22-8-4-10-24-11-13-25-14-12-24)23-9-7-15-16(19)5-3-6-17(15)20;/h3,5-6H,2,4,7-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 482.36 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110971842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).