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

C18H34IN7 — CID 111568750

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCCN1CCCCC1CC.I
InChIInChI=1S/C18H33N7.HI/c1-5-10-19-18(21-14-17-23-22-15(3)24(17)4)20-11-13-25-12-8-7-9-16(25)6-2;/h5,16H,1,6-14H2,2-4H3,(H2,19,20,21);1H
InChIKeyQBLOUPUDCSPVSB-UHFFFAOYSA-N
MW475.42 g/mol
LogP2.23
Rot. Bonds8

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

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111568750) has the molecular formula C18H34IN7 and a molecular weight of 475.42 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID111568750
Molecular FormulaC18H34IN7
Molecular Weight475.42 g/mol
Exact Mass475.19
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\Cc1nnc(C)n1C)NCCN1CCCCC1CC.I
InChIInChI=1S/C18H33N7.HI/c1-5-10-19-18(21-14-17-23-22-15(3)24(17)4)20-11-13-25-12-8-7-9-16(25)6-2;/h5,16H,1,6-14H2,2-4H3,(H2,19,20,21);1H
InChIKeyQBLOUPUDCSPVSB-UHFFFAOYSA-N
XLogP2.23
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 52.23
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-piperidin-1-ylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111415246
1-(2-cycloheptyloxyethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111576338
1-(3-butoxypropyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111240746
1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111568716
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 111583890
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(2-methylsulfanylethyl)-3-prop-2-enylguanidine;hydroiodide
CID 111343902
1-butan-2-yl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-prop-2-enylguanidine
CID 110944348
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-prop-2-enyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018155
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
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-(3-methylbutoxy)ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 111971641

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 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) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\Cc1nnc(C)n1C)NCCN1CCCCC1CC.I.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is QBLOUPUDCSPVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7.HI/c1-5-10-19-18(21-14-17-23-22-15(3)24(17)4)20-11-13-25-12-8-7-9-16(25)6-2;/h5,16H,1,6-14H2,2-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111568750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).