2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide

C11H23N3O — CID 62972079

IUPAC2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide
SMILESCC(C)C/N=C(\N)N1CCCOC(C)C1
InChIInChI=1S/C11H23N3O/c1-9(2)7-13-11(12)14-5-4-6-15-10(3)8-14/h9-10H,4-8H2,1-3H3,(H2,12,13)
InChIKeyLPCNPTXRLHMXDT-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.07
Rot. Bonds2

About 2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide

2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide (PubChem CID 62972079) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide.

Molecular Properties

Compound Name2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide
PubChem CID62972079
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide
SMILESCC(C)C/N=C(\N)N1CCCOC(C)C1
InChIInChI=1S/C11H23N3O/c1-9(2)7-13-11(12)14-5-4-6-15-10(3)8-14/h9-10H,4-8H2,1-3H3,(H2,12,13)
InChIKeyLPCNPTXRLHMXDT-UHFFFAOYSA-N
XLogP1.07
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide?
The IUPAC name of 2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide (CID 62972079) is 2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide.
What is the SMILES notation for 2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide?
The canonical SMILES for 2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide is CC(C)C/N=C(\N)N1CCCOC(C)C1.
What is the InChIKey of 2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide?
The InChIKey is LPCNPTXRLHMXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O/c1-9(2)7-13-11(12)14-5-4-6-15-10(3)8-14/h9-10H,4-8H2,1-3H3,(H2,12,13).
What are the key properties of 2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide?
2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide has a molecular weight of 213.32 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-(2-methylpropyl)-1,4-oxazepane-4-carboximidamide is sourced from PubChem (CID 62972079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).