N'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide

C13H22N4O — CID 122097891

IUPACN'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide
SMILESCCc1ncc(C/N=C(\N)N2CCCCCC2)o1
InChIInChI=1S/C13H22N4O/c1-2-12-15-9-11(18-12)10-16-13(14)17-7-5-3-4-6-8-17/h9H,2-8,10H2,1H3,(H2,14,16)
InChIKeyWRMJEICJTRLFAH-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.93
Rot. Bonds3

About N'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide

N'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide (PubChem CID 122097891) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is N'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide.

Molecular Properties

Compound NameN'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide
PubChem CID122097891
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC NameN'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide
SMILESCCc1ncc(C/N=C(\N)N2CCCCCC2)o1
InChIInChI=1S/C13H22N4O/c1-2-12-15-9-11(18-12)10-16-13(14)17-7-5-3-4-6-8-17/h9H,2-8,10H2,1H3,(H2,14,16)
InChIKeyWRMJEICJTRLFAH-UHFFFAOYSA-N
XLogP1.93
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.93
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'-[(5-ethyl-1,3-thiazol-2-yl)methyl]piperidine-1-carboximidamide
CID 111822147
N'-[(2-cyclopropyl-1,3-oxazol-5-yl)methyl]-3-methylpiperidine-1-carboximidamide
CID 122098058
5-[[[amino(piperidin-1-yl)methylidene]amino]methyl]furan-2-carboxamide
CID 111601348
N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111820191
N'-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carboximidamide
CID 111065308
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]azepane-1-carboxamide
CID 106370575
N'-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]morpholine-4-carboximidamide
CID 111813984
N'-[(5-fluoro-2-pyridinyl)methyl]azepane-1-carboximidamide
CID 119164304
N'-[(5-chloro-2-pyridinyl)methyl]azepane-1-carboximidamide
CID 99851350
N'-[(6-chloro-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111041986
N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111048899
N'-[(4-methylphenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026011

Frequently Asked Questions

What is the IUPAC name of N'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide?
The IUPAC name of N'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide (CID 122097891) is N'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide.
What is the SMILES notation for N'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide?
The canonical SMILES for N'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide is CCc1ncc(C/N=C(\N)N2CCCCCC2)o1.
What is the InChIKey of N'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide?
The InChIKey is WRMJEICJTRLFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-2-12-15-9-11(18-12)10-16-13(14)17-7-5-3-4-6-8-17/h9H,2-8,10H2,1H3,(H2,14,16).
What are the key properties of N'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide?
N'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide has a molecular weight of 250.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-ethyl-1,3-oxazol-5-yl)methyl]azepane-1-carboximidamide is sourced from PubChem (CID 122097891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).