1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide

C14H28IN3O — CID 109377870

IUPAC1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide
SMILESCCCCCC/N=C(\N)NCCC1=CCOCC1.I
InChIInChI=1S/C14H27N3O.HI/c1-2-3-4-5-9-16-14(15)17-10-6-13-7-11-18-12-8-13;/h7H,2-6,8-12H2,1H3,(H3,15,16,17);1H
InChIKeyIRGOIESTJIUXFF-UHFFFAOYSA-N
MW381.30 g/mol
LogP2.83
Rot. Bonds8

About 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide (PubChem CID 109377870) has the molecular formula C14H28IN3O and a molecular weight of 381.30 g/mol. Its IUPAC name is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide
PubChem CID109377870
Molecular FormulaC14H28IN3O
Molecular Weight381.30 g/mol
Exact Mass381.13
IUPAC Name1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide
SMILESCCCCCC/N=C(\N)NCCC1=CCOCC1.I
InChIInChI=1S/C14H27N3O.HI/c1-2-3-4-5-9-16-14(15)17-10-6-13-7-11-18-12-8-13;/h7H,2-6,8-12H2,1H3,(H3,15,16,17);1H
InChIKeyIRGOIESTJIUXFF-UHFFFAOYSA-N
XLogP2.83
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-octylguanidine
CID 109377883
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 109377909
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
1-[2-(2,6-difluorophenyl)ethyl]-2-hexylguanidine
CID 111060701
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 109391253
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066864
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-2-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 109393453
2-octyl-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024681
2-hexyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111806574
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-octylguanidine;hydroiodide
CID 111091189

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide (CID 109377870) is 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide is CCCCCC/N=C(\N)NCCC1=CCOCC1.I.
What is the InChIKey of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide?
The InChIKey is IRGOIESTJIUXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O.HI/c1-2-3-4-5-9-16-14(15)17-10-6-13-7-11-18-12-8-13;/h7H,2-6,8-12H2,1H3,(H3,15,16,17);1H.
What are the key properties of 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide?
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide has a molecular weight of 381.30 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-hexylguanidine;hydroiodide is sourced from PubChem (CID 109377870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).