2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide

C16H28ClIN4 — CID 111195887

IUPAC2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/Cc1ccc(Cl)nc1)NCC.I
InChIInChI=1S/C16H27ClN4.HI/c1-4-6-7-8-13(3)21-16(18-5-2)20-12-14-9-10-15(17)19-11-14;/h9-11,13H,4-8,12H2,1-3H3,(H2,18,20,21);1H
InChIKeyBOFNYFUWSLDCCP-UHFFFAOYSA-N
MW438.79 g/mol
LogP4.38
Rot. Bonds8

About 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide (PubChem CID 111195887) 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-heptan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
PubChem CID111195887
Molecular FormulaC16H28ClIN4
Molecular Weight438.79 g/mol
Exact Mass438.10
IUPAC Name2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/Cc1ccc(Cl)nc1)NCC.I
InChIInChI=1S/C16H27ClN4.HI/c1-4-6-7-8-13(3)21-16(18-5-2)20-12-14-9-10-15(17)19-11-14;/h9-11,13H,4-8,12H2,1-3H3,(H2,18,20,21);1H
InChIKeyBOFNYFUWSLDCCP-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
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-ethyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580072
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950097
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-octan-2-ylguanidine
CID 111212667
N-ethyl-4-[[[ethylamino-(heptan-2-ylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111195763
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891297
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692007
1-benzyl-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine;hydroiodide
CID 110954805
1-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-octan-2-ylguanidine
CID 111212457
1-ethyl-3-heptan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111195830
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245271
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704063
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212326

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide (CID 111195887) is 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide is CCCCCC(C)N/C(=N/Cc1ccc(Cl)nc1)NCC.I.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide?
The InChIKey is BOFNYFUWSLDCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN4.HI/c1-4-6-7-8-13(3)21-16(18-5-2)20-12-14-9-10-15(17)19-11-14;/h9-11,13H,4-8,12H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide?
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-heptan-2-ylguanidine;hydroiodide has a molecular weight of 438.79 g/mol, XLogP of 4.38, 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-heptan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111195887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).