N'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide

C12H25N3O2 — CID 77027183

IUPACN'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide
SMILESCC1CCCC(CO)(NC(C)CC(N)=NO)C1
InChIInChI=1S/C12H25N3O2/c1-9-4-3-5-12(7-9,8-16)14-10(2)6-11(13)15-17/h9-10,14,16-17H,3-8H2,1-2H3,(H2,13,15)
InChIKeyPRESJNHHKWQPJE-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.04
Rot. Bonds5

About N'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide

N'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide (PubChem CID 77027183) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is N'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide
PubChem CID77027183
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC NameN'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide
SMILESCC1CCCC(CO)(NC(C)CC(N)=NO)C1
InChIInChI=1S/C12H25N3O2/c1-9-4-3-5-12(7-9,8-16)14-10(2)6-11(13)15-17/h9-10,14,16-17H,3-8H2,1-2H3,(H2,13,15)
InChIKeyPRESJNHHKWQPJE-UHFFFAOYSA-N
XLogP1.04
TPSA90.87 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.04
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 N'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide (CID 77027183) is N'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide is CC1CCCC(CO)(NC(C)CC(N)=NO)C1.
What is the InChIKey of N'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide?
The InChIKey is PRESJNHHKWQPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2/c1-9-4-3-5-12(7-9,8-16)14-10(2)6-11(13)15-17/h9-10,14,16-17H,3-8H2,1-2H3,(H2,13,15).
What are the key properties of N'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide?
N'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide has a molecular weight of 243.35 g/mol, XLogP of 1.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]butanimidamide is sourced from PubChem (CID 77027183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).