N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide

C13H28N4O2 — CID 107223249

IUPACN'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide
SMILESCC(C)(CCN1CCCN(CCO)CC1)C(N)=NO
InChIInChI=1S/C13H28N4O2/c1-13(2,12(14)15-19)4-7-16-5-3-6-17(9-8-16)10-11-18/h18-19H,3-11H2,1-2H3,(H2,14,15)
InChIKeyOPFXJWUOAJUOAC-UHFFFAOYSA-N
MW272.39 g/mol
LogP0.15
Rot. Bonds6

About N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide

N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide (PubChem CID 107223249) has the molecular formula C13H28N4O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide
PubChem CID107223249
Molecular FormulaC13H28N4O2
Molecular Weight272.39 g/mol
Exact Mass272.22
IUPAC NameN'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide
SMILESCC(C)(CCN1CCCN(CCO)CC1)C(N)=NO
InChIInChI=1S/C13H28N4O2/c1-13(2,12(14)15-19)4-7-16-5-3-6-17(9-8-16)10-11-18/h18-19H,3-11H2,1-2H3,(H2,14,15)
InChIKeyOPFXJWUOAJUOAC-UHFFFAOYSA-N
XLogP0.15
TPSA85.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide?
The IUPAC name of N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide (CID 107223249) is N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide.
What is the SMILES notation for N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide?
The canonical SMILES for N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide is CC(C)(CCN1CCCN(CCO)CC1)C(N)=NO.
What is the InChIKey of N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide?
The InChIKey is OPFXJWUOAJUOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N4O2/c1-13(2,12(14)15-19)4-7-16-5-3-6-17(9-8-16)10-11-18/h18-19H,3-11H2,1-2H3,(H2,14,15).
What are the key properties of N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide?
N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide has a molecular weight of 272.39 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylbutanimidamide is sourced from PubChem (CID 107223249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).