N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide

C13H27N3O2 — CID 76947816

IUPACN-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NC(CC)CC(N)=NO
InChIInChI=1S/C13H27N3O2/c1-4-7-8-10(5-2)13(17)15-11(6-3)9-12(14)16-18/h10-11,18H,4-9H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyYXBZXKUJCGWCJD-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.23
Rot. Bonds9

About N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide

N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide (PubChem CID 76947816) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide
PubChem CID76947816
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC NameN-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NC(CC)CC(N)=NO
InChIInChI=1S/C13H27N3O2/c1-4-7-8-10(5-2)13(17)15-11(6-3)9-12(14)16-18/h10-11,18H,4-9H2,1-3H3,(H2,14,16)(H,15,17)
InChIKeyYXBZXKUJCGWCJD-UHFFFAOYSA-N
XLogP2.23
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide
CID 62651275
N-(1-amino-1-hydroxyiminopentan-3-yl)decanamide
CID 77069122
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
5-amino-2-(2-ethylhexanoylamino)-5-oxopentanoic acid
CID 43125486
N-(4-amino-4-hydroxyiminobutan-2-yl)-2-ethylbutanamide
CID 76934679
N-(1-amino-1-hydroxyiminopentan-3-yl)-2,2-dimethylbutanamide
CID 76953621
(2S)-5-amino-2-(2-ethylhexanoylamino)pentanoic acid
CID 18606616
N-(1-amino-4-methylpentan-2-yl)-2-ethylhexanamide
CID 55243513
N-(1-amino-3-methoxypropan-2-yl)-2-ethylhexanamide
CID 106180051
N-[(2S)-1-aminopropan-2-yl]-2-ethylhexanamide
CID 120504739
(2S)-2-ethylhexanehydrazide
CID 40549650
N-(1-amino-4,4-dimethylpentan-3-yl)-2-ethylhexanamide
CID 114178195

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide (CID 76947816) is N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide is CCCCC(CC)C(=O)NC(CC)CC(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide?
The InChIKey is YXBZXKUJCGWCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-4-7-8-10(5-2)13(17)15-11(6-3)9-12(14)16-18/h10-11,18H,4-9H2,1-3H3,(H2,14,16)(H,15,17).
What are the key properties of N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide?
N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide has a molecular weight of 257.38 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide is sourced from PubChem (CID 76947816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).