N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide

C13H27N3O2 — CID 107404785

IUPACN'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide
SMILESCC1(O)CCCN(CCC(C)(C)C(N)=NO)CC1
InChIInChI=1S/C13H27N3O2/c1-12(2,11(14)15-18)6-9-16-8-4-5-13(3,17)7-10-16/h17-18H,4-10H2,1-3H3,(H2,14,15)
InChIKeyQFQDMINSPHHIFH-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.39
Rot. Bonds4

About N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide

N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide (PubChem CID 107404785) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide
PubChem CID107404785
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC NameN'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide
SMILESCC1(O)CCCN(CCC(C)(C)C(N)=NO)CC1
InChIInChI=1S/C13H27N3O2/c1-12(2,11(14)15-18)6-9-16-8-4-5-13(3,17)7-10-16/h17-18H,4-10H2,1-3H3,(H2,14,15)
InChIKeyQFQDMINSPHHIFH-UHFFFAOYSA-N
XLogP1.39
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

N'-hydroxy-5-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpentanimidamide
CID 81115845
N'-hydroxy-6-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylhexanimidamide
CID 106711445
N'-hydroxy-3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanimidamide
CID 107404776
N'-hydroxy-6-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylhexanimidamide
CID 107404779
N'-hydroxy-3-(4-hydroxy-4-methylazepan-1-yl)butanimidamide
CID 107404781
N'-hydroxy-2-(4-hydroxy-4-methylazepan-1-yl)propanimidamide
CID 107404787
N'-hydroxy-3-(4-hydroxy-4-methylazepan-1-yl)propanimidamide
CID 107404791
N'-hydroxy-2-[1-[(4-hydroxy-4-methylazepan-1-yl)methyl]cyclopropyl]ethanimidamide
CID 107404792
N'-hydroxy-2-(4-hydroxy-4-methylazepan-1-yl)butanimidamide
CID 107404795
N'-hydroxy-5-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylpentanimidamide
CID 107404796
N'-hydroxy-2-(4-hydroxy-4-methylazepan-1-yl)ethanimidamide
CID 107404797
N'-hydroxy-3-(4-hydroxy-4-methylazepan-1-yl)pentanimidamide
CID 107404798

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide?
The IUPAC name of N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide (CID 107404785) is N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide.
What is the SMILES notation for N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide?
The canonical SMILES for N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide is CC1(O)CCCN(CCC(C)(C)C(N)=NO)CC1.
What is the InChIKey of N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide?
The InChIKey is QFQDMINSPHHIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-12(2,11(14)15-18)6-9-16-8-4-5-13(3,17)7-10-16/h17-18H,4-10H2,1-3H3,(H2,14,15).
What are the key properties of N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide?
N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide has a molecular weight of 257.38 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(4-hydroxy-4-methylazepan-1-yl)-2,2-dimethylbutanimidamide is sourced from PubChem (CID 107404785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).