N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide

C14H28IN3O — CID 110018672

IUPACN'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCC1CCCCO1)N1CCCCCC1
InChIInChI=1S/C14H27N3O.HI/c15-14(17-10-4-1-2-5-11-17)16-9-8-13-7-3-6-12-18-13;/h13H,1-12H2,(H2,15,16);1H
InChIKeyKHAWSXOULBJVIX-UHFFFAOYSA-N
MW381.30 g/mol
LogP2.75
Rot. Bonds3

About N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide

N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide (PubChem CID 110018672) has the molecular formula C14H28IN3O and a molecular weight of 381.30 g/mol. Its IUPAC name is N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide
PubChem CID110018672
Molecular FormulaC14H28IN3O
Molecular Weight381.30 g/mol
Exact Mass381.13
IUPAC NameN'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide
SMILESI.N/C(=N\CCC1CCCCO1)N1CCCCCC1
InChIInChI=1S/C14H27N3O.HI/c15-14(17-10-4-1-2-5-11-17)16-9-8-13-7-3-6-12-18-13;/h13H,1-12H2,(H2,15,16);1H
InChIKeyKHAWSXOULBJVIX-UHFFFAOYSA-N
XLogP2.75
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'-[2-(oxan-2-yl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 110018757
N'-[2-(oxan-2-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 110018690
4-(4-chlorophenyl)-N'-[2-(oxan-2-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 110018760
4-methyl-N'-[3-(oxan-2-yl)propyl]piperidine-1-carboximidamide
CID 110033267
N'-[2-(oxan-2-yl)ethyl]cyclopentanecarboximidamide
CID 106000913
4-(4-chlorophenyl)-N'-[3-(oxan-2-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 110033350
tert-butyl 4-[N'-[3-(oxan-2-yl)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 110033289
1-tert-butyl-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018771
N'-(4-cyclopentylbutyl)piperidine-1-carboximidamide
CID 111814768
1,1,3,3-tetramethyl-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018747
N'-[(2-propan-2-yloxan-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111800079
ethyl 4-[[N'-[2-(oxan-2-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110018674

Frequently Asked Questions

What is the IUPAC name of N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide (CID 110018672) is N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide is I.N/C(=N\CCC1CCCCO1)N1CCCCCC1.
What is the InChIKey of N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide?
The InChIKey is KHAWSXOULBJVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O.HI/c15-14(17-10-4-1-2-5-11-17)16-9-8-13-7-3-6-12-18-13;/h13H,1-12H2,(H2,15,16);1H.
What are the key properties of N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide?
N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide has a molecular weight of 381.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(oxan-2-yl)ethyl]azepane-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110018672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).