N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide

C14H25N3O — CID 109377857

IUPACN'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide
SMILESN/C(=N\CCC1=CCOCC1)N1CCCCCC1
InChIInChI=1S/C14H25N3O/c15-14(17-9-3-1-2-4-10-17)16-8-5-13-6-11-18-12-7-13/h6H,1-5,7-12H2,(H2,15,16)
InChIKeyHABBJNDHLJIDSL-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.91
Rot. Bonds3

About N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide

N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide (PubChem CID 109377857) has the molecular formula C14H25N3O and a molecular weight of 251.37 g/mol. Its IUPAC name is N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide
PubChem CID109377857
Molecular FormulaC14H25N3O
Molecular Weight251.37 g/mol
Exact Mass251.20
IUPAC NameN'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide
SMILESN/C(=N\CCC1=CCOCC1)N1CCCCCC1
InChIInChI=1S/C14H25N3O/c15-14(17-9-3-1-2-4-10-17)16-8-5-13-6-11-18-12-7-13/h6H,1-5,7-12H2,(H2,15,16)
InChIKeyHABBJNDHLJIDSL-UHFFFAOYSA-N
XLogP1.91
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.91
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N'-(3,6-dihydro-2H-pyran-4-ylmethyl)-3-methylpiperidine-1-carboximidamide
CID 122097184
N'-[2-(4-chlorophenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111024810
2-(3,6-dihydro-2H-pyran-4-yl)ethanamine;hydrochloride
CID 71757140
N'-[2-(furan-2-yl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111031105
N'-[6-[[amino(azepan-1-yl)methylidene]amino]hexyl]azepane-1-carboximidamide
CID 110062207
methyl 1-[N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 109391912
1-(2,6-diethylphenyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]guanidine
CID 109377873
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N-ethyl-4-(morpholine-4-carbonyl)piperidine-1-carboximidamide
CID 109392432
N'-[6-[[amino(piperidin-1-yl)methylidene]amino]hexyl]piperidine-1-carboximidamide;hydroiodide
CID 110062182
N'-propylazocane-1-carboximidamide
CID 62361040
N'-(3-pyrrolidin-1-ylpropyl)azepane-1-carboximidamide
CID 86779268
N'-(2-naphthalen-1-ylethyl)piperidine-1-carboximidamide
CID 111060631

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide?
The IUPAC name of N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide (CID 109377857) is N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide is N/C(=N\CCC1=CCOCC1)N1CCCCCC1.
What is the InChIKey of N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide?
The InChIKey is HABBJNDHLJIDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O/c15-14(17-9-3-1-2-4-10-17)16-8-5-13-6-11-18-12-7-13/h6H,1-5,7-12H2,(H2,15,16).
What are the key properties of N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide?
N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide has a molecular weight of 251.37 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]azepane-1-carboximidamide is sourced from PubChem (CID 109377857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).