[3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide

C17H25ClN2O6 — CID 174433828

IUPAC[3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide
SMILESCC(=O)OCC(C)(C)C(=O)N(O)COc1ccccc1Cl.CCC(N)=O
InChIInChI=1S/C14H18ClNO5.C3H7NO/c1-10(17)20-8-14(2,3)13(18)16(19)9-21-12-7-5-4-6-11(12)15;1-2-3(4)5/h4-7,19H,8-9H2,1-3H3;2H2,1H3,(H2,4,5)
InChIKeyRISAVNZNNOURLN-UHFFFAOYSA-N
MW388.85 g/mol
LogP2.37
Rot. Bonds7

About [3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide

[3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide (PubChem CID 174433828) has the molecular formula C17H25ClN2O6 and a molecular weight of 388.85 g/mol. Its IUPAC name is [3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide.

Molecular Properties

Compound Name[3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide
PubChem CID174433828
Molecular FormulaC17H25ClN2O6
Molecular Weight388.85 g/mol
Exact Mass388.14
IUPAC Name[3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide
SMILESCC(=O)OCC(C)(C)C(=O)N(O)COc1ccccc1Cl.CCC(N)=O
InChIInChI=1S/C14H18ClNO5.C3H7NO/c1-10(17)20-8-14(2,3)13(18)16(19)9-21-12-7-5-4-6-11(12)15;1-2-3(4)5/h4-7,19H,8-9H2,1-3H3;2H2,1H3,(H2,4,5)
InChIKeyRISAVNZNNOURLN-UHFFFAOYSA-N
XLogP2.37
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenoxy)propyl acetate
CID 59706608
3-amino-N-[2-(2-chlorophenoxy)ethyl]-N,2,2-trimethylpropanamide
CID 81488980
N-[(2-chlorophenyl)methyl]-N-hydroxy-2,2-dimethyl-3-phenoxypropanamide
CID 134104626
2-(2-chlorophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)acetamide
CID 78762100
[2-[(2-chlorophenyl)methylamino]-2-methylpropyl] acetate
CID 82533049
N-(3-amino-2,2-dimethylpropyl)-4-(2-chlorophenoxy)-N-methylbutanamide
CID 119657041
2-(2-chlorophenoxy)-N,N-dimethylacetamide
CID 28639790
bis[2-(2-chlorophenoxy)ethyl] oxalate
CID 68775442
[(2S)-3-carbamoyloxy-2-(2-chlorophenyl)propyl] acetate
CID 67573538
(2-chlorophenyl) ethaneperoxoate
CID 23043492
N-(1-amino-2-methylpropan-2-yl)-2-(2-chlorophenoxy)acetamide;hydrochloride
CID 119523302
4-[(2-chlorophenoxy)methyl]-N,N-diethylbenzamide
CID 892992

Frequently Asked Questions

What is the IUPAC name of [3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide?
The IUPAC name of [3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide (CID 174433828) is [3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide.
What is the SMILES notation for [3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide?
The canonical SMILES for [3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide is CC(=O)OCC(C)(C)C(=O)N(O)COc1ccccc1Cl.CCC(N)=O.
What is the InChIKey of [3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide?
The InChIKey is RISAVNZNNOURLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO5.C3H7NO/c1-10(17)20-8-14(2,3)13(18)16(19)9-21-12-7-5-4-6-11(12)15;1-2-3(4)5/h4-7,19H,8-9H2,1-3H3;2H2,1H3,(H2,4,5).
What are the key properties of [3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide?
[3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide has a molecular weight of 388.85 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chlorophenoxy)methyl-hydroxyamino]-2,2-dimethyl-3-oxopropyl] acetate;propanamide is sourced from PubChem (CID 174433828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).