methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate

C20H24N2O6 — CID 145386534

IUPACmethanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
SMILESCO.COC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C=O)c2)c1
InChIInChI=1S/C19H20N2O5.CH4O/c1-26-19(24)17-7-3-5-15(9-17)11-21(12-18(23)20-25)10-14-4-2-6-16(8-14)13-22;1-2/h2-9,13,25H,10-12H2,1H3,(H,20,23);2H,1H3
InChIKeyRKOPYPIRBNHTQA-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.40
Rot. Bonds8

About methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate

methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate (PubChem CID 145386534) has the molecular formula C20H24N2O6 and a molecular weight of 388.42 g/mol. Its IUPAC name is methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
PubChem CID145386534
Molecular FormulaC20H24N2O6
Molecular Weight388.42 g/mol
Exact Mass388.16
IUPAC Namemethanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
SMILESCO.COC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C=O)c2)c1
InChIInChI=1S/C19H20N2O5.CH4O/c1-26-19(24)17-7-3-5-15(9-17)11-21(12-18(23)20-25)10-14-4-2-6-16(8-14)13-22;1-2/h2-9,13,25H,10-12H2,1H3,(H,20,23);2H,1H3
InChIKeyRKOPYPIRBNHTQA-UHFFFAOYSA-N
XLogP1.40
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
CID 145386535
methyl 3-[[(3-acetylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate
CID 158019446
2-[(3-formylphenyl)methyl-[(4-methoxyphenyl)methyl]amino]-N-hydroxyacetamide
CID 166776144
3-[[[2-(hydroxyamino)-2-oxoethyl]-[[3-(oxocarbamoyl)phenyl]methyl]amino]methyl]benzoic acid
CID 176846972
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
methyl 3-[[(2-bromoacetyl)amino]methyl]benzoate
CID 58009722
methyl 3-[[(2-chloroacetyl)-methylamino]methyl]benzoate
CID 167785588
methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
CID 161282560
methyl 3-[[butyl(methyl)amino]methyl]benzoate
CID 78791084
methyl 3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]benzoate
CID 86747787
methyl 3-[[methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 95202904
methyl 3-[[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]methyl]benzoate
CID 9198110

Frequently Asked Questions

What is the IUPAC name of methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate?
The IUPAC name of methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate (CID 145386534) is methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate.
What is the SMILES notation for methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate?
The canonical SMILES for methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate is CO.COC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C=O)c2)c1.
What is the InChIKey of methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate?
The InChIKey is RKOPYPIRBNHTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5.CH4O/c1-26-19(24)17-7-3-5-15(9-17)11-21(12-18(23)20-25)10-14-4-2-6-16(8-14)13-22;1-2/h2-9,13,25H,10-12H2,1H3,(H,20,23);2H,1H3.
What are the key properties of methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate?
methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate has a molecular weight of 388.42 g/mol, XLogP of 1.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;methyl 3-[[(3-formylphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoate is sourced from PubChem (CID 145386534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).