2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide

C16H28ClIN4 — CID 111580072

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCCCCC(C)C.I
InChIInChI=1S/C16H27ClN4.HI/c1-4-18-16(19-10-6-5-7-13(2)3)21-12-14-8-9-15(17)20-11-14;/h8-9,11,13H,4-7,10,12H2,1-3H3,(H2,18,19,21);1H
InChIKeyNOMDWYJEIJTLIE-UHFFFAOYSA-N
MW438.79 g/mol
LogP4.23
Rot. Bonds8

About 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide (PubChem CID 111580072) has the molecular formula C16H28ClIN4 and a molecular weight of 438.79 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
PubChem CID111580072
Molecular FormulaC16H28ClIN4
Molecular Weight438.79 g/mol
Exact Mass438.10
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NCCCCC(C)C.I
InChIInChI=1S/C16H27ClN4.HI/c1-4-18-16(19-10-6-5-7-13(2)3)21-12-14-8-9-15(17)20-11-14;/h8-9,11,13H,4-7,10,12H2,1-3H3,(H2,18,19,21);1H
InChIKeyNOMDWYJEIJTLIE-UHFFFAOYSA-N
XLogP4.23
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.79
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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

2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692007
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
CID 111195887
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine
CID 111942377
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111905546
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891297
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111357504
1-benzyl-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110954805
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950097
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245271
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 111341050
4-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]benzamide
CID 111579679
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704063

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide (CID 111580072) is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)nc1)NCCCCC(C)C.I.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide?
The InChIKey is NOMDWYJEIJTLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4.HI/c1-4-18-16(19-10-6-5-7-13(2)3)21-12-14-8-9-15(17)20-11-14;/h8-9,11,13H,4-7,10,12H2,1-3H3,(H2,18,19,21);1H.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide?
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide has a molecular weight of 438.79 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(5-methylhexyl)guanidine;hydroiodide is sourced from PubChem (CID 111580072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).