N-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide

C18H33IN6 — CID 109452052

IUPACN-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C18H32N6.HI/c1-6-19-16(24-13-17(2,3)18(24,4)5)20-12-15-22-21-14-10-8-7-9-11-23(14)15;/h6-13H2,1-5H3,(H,19,20);1H
InChIKeyWACQNPIVOOSONB-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.21
Rot. Bonds3

About N-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide

N-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide (PubChem CID 109452052) has the molecular formula C18H33IN6 and a molecular weight of 460.41 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide
PubChem CID109452052
Molecular FormulaC18H33IN6
Molecular Weight460.41 g/mol
Exact Mass460.18
IUPAC NameN-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nnc2n1CCCCC2)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C18H32N6.HI/c1-6-19-16(24-13-17(2,3)18(24,4)5)20-12-15-22-21-14-10-8-7-9-11-23(14)15;/h6-13H2,1-5H3,(H,19,20);1H
InChIKeyWACQNPIVOOSONB-UHFFFAOYSA-N
XLogP3.21
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-ethyl-2,2,3,3-tetramethyl-N'-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]azetidine-1-carboximidamide
CID 109453764
N-ethyl-3-methyl-3-propyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109490677
N-ethyl-3,5-dimethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidine-1-carboximidamide
CID 111154269
(3R)-N-ethyl-3-hydroxy-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111550461
4-ethoxy-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 111958932
N-ethyl-3-pentan-3-yl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111743876
N-ethyl-3-(methoxymethyl)-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 111736471
1-butyl-3-ethyl-1-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111159853
4-benzylidene-N-ethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperidine-1-carboximidamide;hydroiodide
CID 109414368
1-cyclopentyl-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 110992009
N,2-diethyl-N'-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 109486312
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111247908

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide (CID 109452052) is N-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1nnc2n1CCCCC2)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide?
The InChIKey is WACQNPIVOOSONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N6.HI/c1-6-19-16(24-13-17(2,3)18(24,4)5)20-12-15-22-21-14-10-8-7-9-11-23(14)15;/h6-13H2,1-5H3,(H,19,20);1H.
What are the key properties of N-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide?
N-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide has a molecular weight of 460.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,3,3-tetramethyl-N'-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109452052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).