1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide

C16H24ClIN4 — CID 111208840

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccc(Cl)nc1.I
InChIInChI=1S/C16H23ClN4.HI/c1-18-16(19-10-9-13-5-3-2-4-6-13)21-12-14-7-8-15(17)20-11-14;/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H2,18,19,21);1H
InChIKeyZWIIQQPFHZRGLG-UHFFFAOYSA-N
MW434.75 g/mol
LogP3.91
Rot. Bonds5

About 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide

1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111208840) has the molecular formula C16H24ClIN4 and a molecular weight of 434.75 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111208840
Molecular FormulaC16H24ClIN4
Molecular Weight434.75 g/mol
Exact Mass434.07
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccc(Cl)nc1.I
InChIInChI=1S/C16H23ClN4.HI/c1-18-16(19-10-9-13-5-3-2-4-6-13)21-12-14-7-8-15(17)20-11-14;/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H2,18,19,21);1H
InChIKeyZWIIQQPFHZRGLG-UHFFFAOYSA-N
XLogP3.91
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.75
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(cyclohexen-1-yl)ethyl]-3-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-2-methylguanidine
CID 111208877
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-methoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111209549
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111209587
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111209489
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170723
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine
CID 111208176
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362744
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111512418
1-[2-(cyclohexen-1-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111512457
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111793728
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199204

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111208840) is 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCC1=CCCCC1)NCc1ccc(Cl)nc1.I.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is ZWIIQQPFHZRGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4.HI/c1-18-16(19-10-9-13-5-3-2-4-6-13)21-12-14-7-8-15(17)20-11-14;/h5,7-8,11H,2-4,6,9-10,12H2,1H3,(H2,18,19,21);1H.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 434.75 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111208840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).