N'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide

C13H27N3O2 — CID 77056830

IUPACN'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide
SMILESCC1(C)CCC(O)(CNCCCC(N)=NO)CC1
InChIInChI=1S/C13H27N3O2/c1-12(2)5-7-13(17,8-6-12)10-15-9-3-4-11(14)16-18/h15,17-18H,3-10H2,1-2H3,(H2,14,16)
InChIKeyRBGBFBQIZSXVNQ-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.43
Rot. Bonds6

About N'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide

N'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide (PubChem CID 77056830) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is N'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide
PubChem CID77056830
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC NameN'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide
SMILESCC1(C)CCC(O)(CNCCCC(N)=NO)CC1
InChIInChI=1S/C13H27N3O2/c1-12(2)5-7-13(17,8-6-12)10-15-9-3-4-11(14)16-18/h15,17-18H,3-10H2,1-2H3,(H2,14,16)
InChIKeyRBGBFBQIZSXVNQ-UHFFFAOYSA-N
XLogP1.43
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide?
The IUPAC name of N'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide (CID 77056830) is N'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide is CC1(C)CCC(O)(CNCCCC(N)=NO)CC1.
What is the InChIKey of N'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide?
The InChIKey is RBGBFBQIZSXVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-12(2)5-7-13(17,8-6-12)10-15-9-3-4-11(14)16-18/h15,17-18H,3-10H2,1-2H3,(H2,14,16).
What are the key properties of N'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide?
N'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide has a molecular weight of 257.38 g/mol, XLogP of 1.43, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]butanimidamide is sourced from PubChem (CID 77056830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).