N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide

C13H27N3O2 — CID 77009381

IUPACN-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide
SMILESCCCC(NC(=O)CC(C)C(C)(C)C)C(N)=NO
InChIInChI=1S/C13H27N3O2/c1-6-7-10(12(14)16-18)15-11(17)8-9(2)13(3,4)5/h9-10,18H,6-8H2,1-5H3,(H2,14,16)(H,15,17)
InChIKeyUDWAZRFRXNXVHT-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.09
Rot. Bonds6

About N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide

N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide (PubChem CID 77009381) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide
PubChem CID77009381
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC NameN-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide
SMILESCCCC(NC(=O)CC(C)C(C)(C)C)C(N)=NO
InChIInChI=1S/C13H27N3O2/c1-6-7-10(12(14)16-18)15-11(17)8-9(2)13(3,4)5/h9-10,18H,6-8H2,1-5H3,(H2,14,16)(H,15,17)
InChIKeyUDWAZRFRXNXVHT-UHFFFAOYSA-N
XLogP2.09
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.09
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'}

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Related Compounds

4-amino-4-oxo-2-(3,4,4-trimethylpentanoylamino)butanoic acid
CID 55260321
N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310807
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2-methylpentanamide
CID 77038862
N-(4-aminobutan-2-yl)-3,4,4-trimethylpentanamide
CID 63832497
N-(1-amino-1-hydroxyiminopentan-2-yl)-4-tert-butylcyclohexane-1-carboxamide
CID 76948332
N-[(1Z)-1-amino-1-hydroxyiminopentan-2-yl]-3,5-dihydroxybenzamide
CID 107705570
N-(1-amino-1-hydroxyiminopentan-2-yl)-2-(3-hydroxyphenyl)acetamide
CID 61399930
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3,5,5-trimethylhexanamide
CID 77038692
N-[(2R)-1-aminopropan-2-yl]-3,4,4-trimethylpentanamide
CID 104873024
(2S)-4-methyl-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 78952360
N'-hydroxy-2-(2,3,3-trimethylbutylamino)butanimidamide
CID 83143473
5-methoxy-2-(3,4,4-trimethylpentanoylamino)pentanoic acid
CID 81076582

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide (CID 77009381) is N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide is CCCC(NC(=O)CC(C)C(C)(C)C)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide?
The InChIKey is UDWAZRFRXNXVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-6-7-10(12(14)16-18)15-11(17)8-9(2)13(3,4)5/h9-10,18H,6-8H2,1-5H3,(H2,14,16)(H,15,17).
What are the key properties of N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide?
N-(1-amino-1-hydroxyiminopentan-2-yl)-3,4,4-trimethylpentanamide has a molecular weight of 257.38 g/mol, XLogP of 2.09, 6 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-2-yl)-3,4,4-trimethylpentanamide is sourced from PubChem (CID 77009381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).