2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide

C14H25IN6 — CID 110982856

IUPAC2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCc1nnc2n1CCCCC2.I
InChIInChI=1S/C14H24N6.HI/c1-3-9-16-14(15-2)17-10-8-13-19-18-12-7-5-4-6-11-20(12)13;/h3H,1,4-11H2,2H3,(H2,15,16,17);1H
InChIKeySCGJHAIHBPHSGS-UHFFFAOYSA-N
MW404.30 g/mol
LogP1.52
Rot. Bonds5

About 2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide

2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 110982856) has the molecular formula C14H25IN6 and a molecular weight of 404.30 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
PubChem CID110982856
Molecular FormulaC14H25IN6
Molecular Weight404.30 g/mol
Exact Mass404.12
IUPAC Name2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCc1nnc2n1CCCCC2.I
InChIInChI=1S/C14H24N6.HI/c1-3-9-16-14(15-2)17-10-8-13-19-18-12-7-5-4-6-11-20(12)13;/h3H,1,4-11H2,2H3,(H2,15,16,17);1H
InChIKeySCGJHAIHBPHSGS-UHFFFAOYSA-N
XLogP1.52
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-1-prop-2-enyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 110982299
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111247084
1-(3-cyclopentylpropyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111946670
tert-butyl N-[2-[[N'-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884414
1-butyl-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111150906
2-methyl-1-(3-methylbutyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 110978148
2-methyl-1-(2-phenoxyethyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111006496
1-(cyclopropylmethyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111868207
1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 110935154
2-methyl-1-propyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111226565
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111692179
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111395376

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide (CID 110982856) is 2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide is C=CCN/C(=N\C)NCCc1nnc2n1CCCCC2.I.
What is the InChIKey of 2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is SCGJHAIHBPHSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6.HI/c1-3-9-16-14(15-2)17-10-8-13-19-18-12-7-5-4-6-11-20(12)13;/h3H,1,4-11H2,2H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 404.30 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110982856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).