1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C15H30IN7 — CID 111705594

IUPAC1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN(C)C1CCCCC1)NCc1ncnn1C.I
InChIInChI=1S/C15H29N7.HI/c1-16-15(18-11-14-19-12-20-22(14)3)17-9-10-21(2)13-7-5-4-6-8-13;/h12-13H,4-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyGIJOOUDZCSXXFI-UHFFFAOYSA-N
MW435.36 g/mol
LogP1.36
Rot. Bonds6

About 1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111705594) has the molecular formula C15H30IN7 and a molecular weight of 435.36 g/mol. Its IUPAC name is 1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111705594
Molecular FormulaC15H30IN7
Molecular Weight435.36 g/mol
Exact Mass435.16
IUPAC Name1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCN(C)C1CCCCC1)NCc1ncnn1C.I
InChIInChI=1S/C15H29N7.HI/c1-16-15(18-11-14-19-12-20-22(14)3)17-9-10-21(2)13-7-5-4-6-8-13;/h12-13H,4-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyGIJOOUDZCSXXFI-UHFFFAOYSA-N
XLogP1.36
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2-cyclohexylethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111704983
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708135
1-(cyclooctylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705941
1-[2-(diethylamino)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706935
1-[(4-cyclohexyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705045
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707681
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111707722
2-methyl-1-[3-(N-methylanilino)propyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705415
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-[cyclohexyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111593062
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708245
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708160
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111707795

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111705594) is 1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCN(C)C1CCCCC1)NCc1ncnn1C.I.
What is the InChIKey of 1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is GIJOOUDZCSXXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N7.HI/c1-16-15(18-11-14-19-12-20-22(14)3)17-9-10-21(2)13-7-5-4-6-8-13;/h12-13H,4-11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 435.36 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclohexyl(methyl)amino]ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111705594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).