N'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide

C12H23N5O2 — CID 136611306

IUPACN'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCCC(C)(C)CC(C)(C)Nc1nonc1C(N)=NO
InChIInChI=1S/C12H23N5O2/c1-6-11(2,3)7-12(4,5)14-10-8(9(13)15-18)16-19-17-10/h18H,6-7H2,1-5H3,(H2,13,15)(H,14,17)
InChIKeyJTSDMSMDYHIFJN-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.18
Rot. Bonds6

About N'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide

N'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 136611306) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is N'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID136611306
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC NameN'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCCC(C)(C)CC(C)(C)Nc1nonc1C(N)=NO
InChIInChI=1S/C12H23N5O2/c1-6-11(2,3)7-12(4,5)14-10-8(9(13)15-18)16-19-17-10/h18H,6-7H2,1-5H3,(H2,13,15)(H,14,17)
InChIKeyJTSDMSMDYHIFJN-UHFFFAOYSA-N
XLogP2.18
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide (CID 136611306) is N'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide is CCC(C)(C)CC(C)(C)Nc1nonc1C(N)=NO.
What is the InChIKey of N'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is JTSDMSMDYHIFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-6-11(2,3)7-12(4,5)14-10-8(9(13)15-18)16-19-17-10/h18H,6-7H2,1-5H3,(H2,13,15)(H,14,17).
What are the key properties of N'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide?
N'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 269.35 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(2,4,4-trimethylhexan-2-ylamino)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 136611306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).