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

C16H31IN6O — CID 111237568

IUPAC1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nnc2n1CCCCC2)NC(C)COC.I
InChIInChI=1S/C16H30N6O.HI/c1-4-17-16(19-13(2)12-23-3)18-10-9-15-21-20-14-8-6-5-7-11-22(14)15;/h13H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyKDXBXHWFQVROIR-UHFFFAOYSA-N
MW450.37 g/mol
LogP1.75
Rot. Bonds7

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

1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111237568) has the molecular formula C16H31IN6O and a molecular weight of 450.37 g/mol. Its IUPAC name is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
PubChem CID111237568
Molecular FormulaC16H31IN6O
Molecular Weight450.37 g/mol
Exact Mass450.16
IUPAC Name1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nnc2n1CCCCC2)NC(C)COC.I
InChIInChI=1S/C16H30N6O.HI/c1-4-17-16(19-13(2)12-23-3)18-10-9-15-21-20-14-8-6-5-7-11-22(14)15;/h13H,4-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyKDXBXHWFQVROIR-UHFFFAOYSA-N
XLogP1.75
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 51.75
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-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039221
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111962634
2-(2-ethoxyethyl)-1-ethyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111894386
1-ethyl-2-propyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111226425
1-ethyl-3-(1-phenylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 110948920
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide
CID 111372044
1-ethyl-2-(5-methylhexyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111579869
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110999950
1-cyclopropyl-3-ethyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 110988587
1-ethyl-3-(1-naphthalen-1-ylethyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111330321
1-butan-2-yl-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 110945969
1-ethyl-3-(2-methylcyclopropyl)-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 111962120

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide (CID 111237568) is 1-ethyl-3-(1-methoxypropan-2-yl)-2-[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 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nnc2n1CCCCC2)NC(C)COC.I.
What is the InChIKey of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?
The InChIKey is KDXBXHWFQVROIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6O.HI/c1-4-17-16(19-13(2)12-23-3)18-10-9-15-21-20-14-8-6-5-7-11-22(14)15;/h13H,4-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(1-methoxypropan-2-yl)-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine;hydroiodide?
1-ethyl-3-(1-methoxypropan-2-yl)-2-[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 450.37 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(1-methoxypropan-2-yl)-2-[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 111237568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).