1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

C18H33IN6O — CID 111576338

IUPAC1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCCOC1CCCCCC1.I
InChIInChI=1S/C18H32N6O.HI/c1-4-11-19-18(21-14-17-23-22-15(2)24(17)3)20-12-13-25-16-9-7-5-6-8-10-16;/h4,16H,1,5-14H2,2-3H3,(H2,19,20,21);1H
InChIKeyNQIIXXWARDEWIA-UHFFFAOYSA-N
MW476.41 g/mol
LogP2.70
Rot. Bonds8

About 1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111576338) has the molecular formula C18H33IN6O and a molecular weight of 476.41 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID111576338
Molecular FormulaC18H33IN6O
Molecular Weight476.41 g/mol
Exact Mass476.18
IUPAC Name1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCCOC1CCCCCC1.I
InChIInChI=1S/C18H32N6O.HI/c1-4-11-19-18(21-14-17-23-22-15(2)24(17)3)20-12-13-25-16-9-7-5-6-8-10-16;/h4,16H,1,5-14H2,2-3H3,(H2,19,20,21);1H
InChIKeyNQIIXXWARDEWIA-UHFFFAOYSA-N
XLogP2.70
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine
CID 111576213
1-(3-cyclohexyloxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)guanidine;hydroiodide
CID 111397413
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111971641
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-piperidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111415246
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111240746
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[3-(2-methylpropoxy)propyl]-3-prop-2-enylguanidine
CID 111400661
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111568750
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111343902
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-propan-2-yl-3-prop-2-enylguanidine;hydroiodide
CID 111125605
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methoxy-2-methylpropyl)-3-prop-2-enylguanidine;hydroiodide
CID 111608106
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-[di(propan-2-yl)amino]ethyl]-3-prop-2-enylguanidine
CID 111248747
tert-butyl N-[3-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-prop-2-enylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886020

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide (CID 111576338) is 1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1nnc(C)n1C)NCCOC1CCCCCC1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is NQIIXXWARDEWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6O.HI/c1-4-11-19-18(21-14-17-23-22-15(2)24(17)3)20-12-13-25-16-9-7-5-6-8-10-16;/h4,16H,1,5-14H2,2-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 476.41 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111576338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).