N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide

C9H20N4O — CID 131114111

IUPACN-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide
SMILESC/N=C(\NN)N1CCCOC(C)(C)C1
InChIInChI=1S/C9H20N4O/c1-9(2)7-13(5-4-6-14-9)8(11-3)12-10/h4-7,10H2,1-3H3,(H,11,12)
InChIKeyDENSMEYVOSETDO-UHFFFAOYSA-N
MW200.29 g/mol
LogP-0.06
Rot. Bonds

About N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide

N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide (PubChem CID 131114111) has the molecular formula C9H20N4O and a molecular weight of 200.29 g/mol. Its IUPAC name is N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide.

Molecular Properties

Compound NameN-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide
PubChem CID131114111
Molecular FormulaC9H20N4O
Molecular Weight200.29 g/mol
Exact Mass200.16
IUPAC NameN-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide
SMILESC/N=C(\NN)N1CCCOC(C)(C)C1
InChIInChI=1S/C9H20N4O/c1-9(2)7-13(5-4-6-14-9)8(11-3)12-10/h4-7,10H2,1-3H3,(H,11,12)
InChIKeyDENSMEYVOSETDO-UHFFFAOYSA-N
XLogP-0.06
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide?
The IUPAC name of N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide (CID 131114111) is N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide.
What is the SMILES notation for N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide?
The canonical SMILES for N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide is C/N=C(\NN)N1CCCOC(C)(C)C1.
What is the InChIKey of N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide?
The InChIKey is DENSMEYVOSETDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O/c1-9(2)7-13(5-4-6-14-9)8(11-3)12-10/h4-7,10H2,1-3H3,(H,11,12).
What are the key properties of N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide?
N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide has a molecular weight of 200.29 g/mol, XLogP of -0.06, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N',2,2-trimethyl-1,4-oxazepane-4-carboximidamide is sourced from PubChem (CID 131114111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).