N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide

C13H18ClN3O3 — CID 76947849

IUPACN-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide
SMILESCCC(CC(N)=NO)NC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O3/c1-2-10(7-12(15)17-19)16-13(18)8-20-11-5-3-4-9(14)6-11/h3-6,10,19H,2,7-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyZJVOCUGBZVHFKS-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.75
Rot. Bonds7

About N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide

N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide (PubChem CID 76947849) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide
PubChem CID76947849
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC NameN-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide
SMILESCCC(CC(N)=NO)NC(=O)COc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3O3/c1-2-10(7-12(15)17-19)16-13(18)8-20-11-5-3-4-9(14)6-11/h3-6,10,19H,2,7-8H2,1H3,(H2,15,17)(H,16,18)
InChIKeyZJVOCUGBZVHFKS-UHFFFAOYSA-N
XLogP1.75
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.75
H-Bond Donors ≤ 53
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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Related Compounds

N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(3-chlorophenoxy)acetamide
CID 76937630
N-[(2R)-1-aminopropan-2-yl]-2-(3-chlorophenoxy)acetamide
CID 104872802
N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-methylphenyl)acetamide
CID 76947804
2-(3-chlorophenoxy)-N-(3-oxopentan-2-yl)acetamide
CID 64996994
2-[[2-(3-chlorophenoxy)acetyl]amino]propanoic acid
CID 43239395
2-(3-chlorophenoxy)-N-ethoxyacetamide
CID 60700548
2-[3-(aminomethyl)phenoxy]-N-pentan-3-ylacetamide
CID 55031831
N-(1-chloro-3-methylbutan-2-yl)-2-(3-chlorophenoxy)acetamide
CID 113273495
(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822042
2-(3-acetylphenoxy)-N-pentan-3-ylacetamide
CID 60626470
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80750925
(2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964349

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide?
The IUPAC name of N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide (CID 76947849) is N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide is CCC(CC(N)=NO)NC(=O)COc1cccc(Cl)c1.
What is the InChIKey of N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide?
The InChIKey is ZJVOCUGBZVHFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-2-10(7-12(15)17-19)16-13(18)8-20-11-5-3-4-9(14)6-11/h3-6,10,19H,2,7-8H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide?
N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide has a molecular weight of 299.76 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminopentan-3-yl)-2-(3-chlorophenoxy)acetamide is sourced from PubChem (CID 76947849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).