methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate

C20H22N2O5 — CID 158019446

IUPACmethyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C(C)=O)c2)c1
InChIInChI=1S/C20H22N2O5/c1-14(23)17-7-3-5-15(9-17)11-22(13-19(24)21-26)12-16-6-4-8-18(10-16)20(25)27-2/h3-10,26H,11-13H2,1-2H3,(H,21,24)
InChIKeyLIRGULSRPMIPGJ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.18
Rot. Bonds8

About methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate

methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate (PubChem CID 158019446) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
PubChem CID158019446
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
SMILESCOC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C(C)=O)c2)c1
InChIInChI=1S/C20H22N2O5/c1-14(23)17-7-3-5-15(9-17)11-22(13-19(24)21-26)12-16-6-4-8-18(10-16)20(25)27-2/h3-10,26H,11-13H2,1-2H3,(H,21,24)
InChIKeyLIRGULSRPMIPGJ-UHFFFAOYSA-N
XLogP2.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
CID 145386535
methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
CID 145386534
methyl 3-acetylbenzoate
CID 15094405
3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid
CID 176846972
methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 9198110
2-[(3-formylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]-N-hydroxyacetamide
CID 166776144
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate
CID 167785588
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
methyl 3-[[methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 95202904
methyl 3-[3-[benzyl(ethyl)amino]propanoylamino]benzoate
CID 109023114
methyl 3-(acetamidomethyl)benzoate
CID 20717921

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate?
The IUPAC name of methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate (CID 158019446) is methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate is COC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C(C)=O)c2)c1.
What is the InChIKey of methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate?
The InChIKey is LIRGULSRPMIPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14(23)17-7-3-5-15(9-17)11-22(13-19(24)21-26)12-16-6-4-8-18(10-16)20(25)27-2/h3-10,26H,11-13H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate?
methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate has a molecular weight of 370.41 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate is sourced from PubChem (CID 158019446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).