N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide

C7H15N5O — CID 83037181

IUPACN-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCCOCC1
InChIInChI=1S/C7H15N5O/c8-6(9)11-7(10)12-2-1-4-13-5-3-12/h1-5H2,(H5,8,9,10,11)
InChIKeyWCGFKIVAFLDMDB-UHFFFAOYSA-N
MW185.23 g/mol
LogP-1.08
Rot. Bonds

About N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide

N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide (PubChem CID 83037181) has the molecular formula C7H15N5O and a molecular weight of 185.23 g/mol. Its IUPAC name is N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide
PubChem CID83037181
Molecular FormulaC7H15N5O
Molecular Weight185.23 g/mol
Exact Mass185.13
IUPAC NameN-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide
SMILES[H]/N=C(\N=C(N)N)N1CCCOCC1
InChIInChI=1S/C7H15N5O/c8-6(9)11-7(10)12-2-1-4-13-5-3-12/h1-5H2,(H5,8,9,10,11)
InChIKeyWCGFKIVAFLDMDB-UHFFFAOYSA-N
XLogP-1.08
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(diaminomethylidene)-4-methylazepane-1-carboximidamide
CID 83037348
N-(diaminomethylidene)-3-azaspiro[5.5]undecane-3-carboximidamide
CID 83036777
N-(diaminomethylidene)morpholine-4-carboximidamide;2-methyl-2-phenoxypropanoic acid
CID 13059619
cyclopropyl(1,4-oxazepan-4-yl)methanimine
CID 63181568
N-(diaminomethylidene)-3-methoxypiperidine-1-carboximidamide
CID 102963277
2-(1,4-oxazepan-4-yl)prop-2-enamide
CID 171431414
cyclopentyl(1,4-oxazepan-4-yl)methanimine
CID 63181570
(4-morpholin-4-yl-4-oxobutyl) N-(diaminomethylidene)carbamimidothioate
CID 83083008
N-(diaminomethylidene)-4-ethoxypiperidine-1-carboximidamide
CID 83031921
N-(diaminomethylidene)-3-piperidin-1-ylpyrrolidine-1-carboximidamide
CID 83036980
N'-ethyl-1,4-oxazepane-4-carboximidamide
CID 62972618
N-(diaminomethylidene)-4-(2-hydroxyethoxy)piperidine-1-carboximidamide
CID 83034907

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide?
The IUPAC name of N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide (CID 83037181) is N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide.
What is the SMILES notation for N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide?
The canonical SMILES for N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide is [H]/N=C(\N=C(N)N)N1CCCOCC1.
What is the InChIKey of N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide?
The InChIKey is WCGFKIVAFLDMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N5O/c8-6(9)11-7(10)12-2-1-4-13-5-3-12/h1-5H2,(H5,8,9,10,11).
What are the key properties of N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide?
N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide has a molecular weight of 185.23 g/mol, XLogP of -1.08, 0 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1,4-oxazepane-4-carboximidamide is sourced from PubChem (CID 83037181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).