2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one

C16H22N2O3 — CID 43504973

IUPAC2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESC/C(=N\O)c1cc(C)ccc1OC(C)C(=O)N1CCCC1
InChIInChI=1S/C16H22N2O3/c1-11-6-7-15(14(10-11)12(2)17-20)21-13(3)16(19)18-8-4-5-9-18/h6-7,10,13,20H,4-5,8-9H2,1-3H3/b17-12+
InChIKeyHDVKHZAUENPMDL-SFQUDFHCSA-N
MW290.36 g/mol
LogP2.58
Rot. Bonds4

About 2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one

2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 43504973) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID43504973
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one
SMILESC/C(=N\O)c1cc(C)ccc1OC(C)C(=O)N1CCCC1
InChIInChI=1S/C16H22N2O3/c1-11-6-7-15(14(10-11)12(2)17-20)21-13(3)16(19)18-8-4-5-9-18/h6-7,10,13,20H,4-5,8-9H2,1-3H3/b17-12+
InChIKeyHDVKHZAUENPMDL-SFQUDFHCSA-N
XLogP2.58
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-N-propan-2-ylpropanamide
CID 43504967
2-(2-amino-4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 61313803
2-(2-amino-4-methylphenoxy)-1-piperidin-1-ylpropan-1-one
CID 61312232
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 78947051
2-[2-(aminomethyl)-4-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 63322604
N-carbamoyl-2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]propanamide
CID 43504970
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
5-amino-2-(1-oxo-1-piperidin-1-ylpropan-2-yl)oxybenzoic acid
CID 43379931
(2R)-1-pyrrolidin-1-yl-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 38004866
2-(5-methyl-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24696652
(2R)-1-(azepan-1-yl)-2-(2,3,5-trimethylphenoxy)propan-1-one
CID 92677756
N-[1-(2-methoxy-5-methylphenyl)ethylidene]hydroxylamine
CID 74880473

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one (CID 43504973) is 2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one is C/C(=N\O)c1cc(C)ccc1OC(C)C(=O)N1CCCC1.
What is the InChIKey of 2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is HDVKHZAUENPMDL-SFQUDFHCSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11-6-7-15(14(10-11)12(2)17-20)21-13(3)16(19)18-8-4-5-9-18/h6-7,10,13,20H,4-5,8-9H2,1-3H3/b17-12+.
What are the key properties of 2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one?
2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 290.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4-methylphenoxy]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 43504973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).