3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide

C13H27N3O2 — CID 77056816

IUPAC3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide
SMILESCCC1CCC(O)(CNC(C)CC(N)=NO)CC1
InChIInChI=1S/C13H27N3O2/c1-3-11-4-6-13(17,7-5-11)9-15-10(2)8-12(14)16-18/h10-11,15,17-18H,3-9H2,1-2H3,(H2,14,16)
InChIKeyRDZMRPMUGLKTLP-UHFFFAOYSA-N
MW257.38 g/mol
LogP1.43
Rot. Bonds6

About 3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide

3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide (PubChem CID 77056816) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide
PubChem CID77056816
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Name3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide
SMILESCCC1CCC(O)(CNC(C)CC(N)=NO)CC1
InChIInChI=1S/C13H27N3O2/c1-3-11-4-6-13(17,7-5-11)9-15-10(2)8-12(14)16-18/h10-11,15,17-18H,3-9H2,1-2H3,(H2,14,16)
InChIKeyRDZMRPMUGLKTLP-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': '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 3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide (CID 77056816) is 3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide is CCC1CCC(O)(CNC(C)CC(N)=NO)CC1.
What is the InChIKey of 3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide?
The InChIKey is RDZMRPMUGLKTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-3-11-4-6-13(17,7-5-11)9-15-10(2)8-12(14)16-18/h10-11,15,17-18H,3-9H2,1-2H3,(H2,14,16).
What are the key properties of 3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide?
3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide 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 3-[(4-ethyl-1-hydroxycyclohexyl)methylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77056816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).