N'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide

C9H18N2O — CID 122693351

IUPACN'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide
SMILESCC(=O)[C@@H](C)CCC/N=C(\C)N
InChIInChI=1S/C9H18N2O/c1-7(8(2)12)5-4-6-11-9(3)10/h7H,4-6H2,1-3H3,(H2,10,11)/t7-/m0/s1
InChIKeyJDIXHOXZEBMEIY-ZETCQYMHSA-N
MW170.26 g/mol
LogP1.37
Rot. Bonds5

About N'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide

N'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide (PubChem CID 122693351) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is N'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide
PubChem CID122693351
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC NameN'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide
SMILESCC(=O)[C@@H](C)CCC/N=C(\C)N
InChIInChI=1S/C9H18N2O/c1-7(8(2)12)5-4-6-11-9(3)10/h7H,4-6H2,1-3H3,(H2,10,11)/t7-/m0/s1
InChIKeyJDIXHOXZEBMEIY-ZETCQYMHSA-N
XLogP1.37
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide?
The IUPAC name of N'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide (CID 122693351) is N'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide.
What is the SMILES notation for N'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide?
The canonical SMILES for N'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide is CC(=O)[C@@H](C)CCC/N=C(\C)N.
What is the InChIKey of N'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide?
The InChIKey is JDIXHOXZEBMEIY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H18N2O/c1-7(8(2)12)5-4-6-11-9(3)10/h7H,4-6H2,1-3H3,(H2,10,11)/t7-/m0/s1.
What are the key properties of N'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide?
N'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide has a molecular weight of 170.26 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4S)-4-methyl-5-oxohexyl]ethanimidamide is sourced from PubChem (CID 122693351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).