N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide

C14H27N3O2 — CID 122097381

IUPACN'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide
SMILESCOC1COCCC1C/N=C(\N)N1CCCCCC1
InChIInChI=1S/C14H27N3O2/c1-18-13-11-19-9-6-12(13)10-16-14(15)17-7-4-2-3-5-8-17/h12-13H,2-11H2,1H3,(H2,15,16)
InChIKeyXKHJOPYADAODCO-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.23
Rot. Bonds3

About N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide

N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide (PubChem CID 122097381) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide
PubChem CID122097381
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC NameN'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide
SMILESCOC1COCCC1C/N=C(\N)N1CCCCCC1
InChIInChI=1S/C14H27N3O2/c1-18-13-11-19-9-6-12(13)10-16-14(15)17-7-4-2-3-5-8-17/h12-13H,2-11H2,1H3,(H2,15,16)
InChIKeyXKHJOPYADAODCO-UHFFFAOYSA-N
XLogP1.23
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-methoxyoxan-4-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 122097394
1-tert-butyl-2-[(3-methoxyoxan-4-yl)methyl]guanidine
CID 122097402
N'-[(2-propan-2-yloxan-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111800079
[(3R,4S)-3-methoxyoxan-4-yl]methanamine
CID 67314237
N'-[(2-cyclopropylcyclopentyl)methyl]morpholine-4-carboximidamide
CID 122098985
N'-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]azepane-1-carboximidamide
CID 99849009
N'-(oxolan-3-ylmethyl)morpholine-4-carboximidamide;hydroiodide
CID 119118475
N'-[[2-(methanesulfonamido)cyclohexyl]methyl]azepane-1-carboximidamide
CID 120973217
N'-[(1-methyl-2-oxopiperidin-4-yl)methyl]azepane-1-carboximidamide
CID 122125931
N'-[(1-ethylpyrrolidin-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026588
(3S,4R)-3-methoxyoxan-4-amine;hydrochloride
CID 122235837
tert-butyl 3-[[[amino(piperidin-1-yl)methylidene]amino]methyl]pyrrolidine-1-carboxylate
CID 110032358

Frequently Asked Questions

What is the IUPAC name of N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide?
The IUPAC name of N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide (CID 122097381) is N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide is COC1COCCC1C/N=C(\N)N1CCCCCC1.
What is the InChIKey of N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide?
The InChIKey is XKHJOPYADAODCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-18-13-11-19-9-6-12(13)10-16-14(15)17-7-4-2-3-5-8-17/h12-13H,2-11H2,1H3,(H2,15,16).
What are the key properties of N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide?
N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide has a molecular weight of 269.39 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-methoxyoxan-4-yl)methyl]azepane-1-carboximidamide is sourced from PubChem (CID 122097381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).