2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide

C16H31N3O2 — CID 77024794

IUPAC2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
SMILESCC(C)C(C(=O)N1CCCC(C(C)(C)C)CC1)C(N)=NO
InChIInChI=1S/C16H31N3O2/c1-11(2)13(14(17)18-21)15(20)19-9-6-7-12(8-10-19)16(3,4)5/h11-13,21H,6-10H2,1-5H3,(H2,17,18)
InChIKeyTXRHRWIBAARNTA-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.68
Rot. Bonds3

About 2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide

2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide (PubChem CID 77024794) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide.

Molecular Properties

Compound Name2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
PubChem CID77024794
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide
SMILESCC(C)C(C(=O)N1CCCC(C(C)(C)C)CC1)C(N)=NO
InChIInChI=1S/C16H31N3O2/c1-11(2)13(14(17)18-21)15(20)19-9-6-7-12(8-10-19)16(3,4)5/h11-13,21H,6-10H2,1-5H3,(H2,17,18)
InChIKeyTXRHRWIBAARNTA-UHFFFAOYSA-N
XLogP2.68
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide?
The IUPAC name of 2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide (CID 77024794) is 2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide.
What is the SMILES notation for 2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide?
The canonical SMILES for 2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide is CC(C)C(C(=O)N1CCCC(C(C)(C)C)CC1)C(N)=NO.
What is the InChIKey of 2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide?
The InChIKey is TXRHRWIBAARNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-11(2)13(14(17)18-21)15(20)19-9-6-7-12(8-10-19)16(3,4)5/h11-13,21H,6-10H2,1-5H3,(H2,17,18).
What are the key properties of 2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide?
2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide has a molecular weight of 297.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylazepane-1-carbonyl)-N'-hydroxy-3-methylbutanimidamide is sourced from PubChem (CID 77024794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).