methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate

C17H17ClN2O4 — CID 138737504

IUPACmethyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)c2ccc(Cl)cc2NO)cc1
InChIInChI=1S/C17H17ClN2O4/c1-20(10-11-3-5-12(6-4-11)17(22)24-2)16(21)14-8-7-13(18)9-15(14)19-23/h3-9,19,23H,10H2,1-2H3
InChIKeyYEJAXKJPWCHTIR-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.20
Rot. Bonds5

About methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate

methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate (PubChem CID 138737504) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate
PubChem CID138737504
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Namemethyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)c2ccc(Cl)cc2NO)cc1
InChIInChI=1S/C17H17ClN2O4/c1-20(10-11-3-5-12(6-4-11)17(22)24-2)16(21)14-8-7-13(18)9-15(14)19-23/h3-9,19,23H,10H2,1-2H3
InChIKeyYEJAXKJPWCHTIR-UHFFFAOYSA-N
XLogP3.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(2,4-dichloro-5-fluorobenzoyl)-methylamino]methyl]benzoate
CID 37415657
methyl 4-[[(5-bromo-2-fluorobenzoyl)-methylamino]methyl]benzoate
CID 37412583
methyl 4-[[(2,3-dichlorobenzoyl)-methylamino]methyl]benzoate
CID 37417321
5-chloro-N-[(4-chlorophenyl)methyl]-N-methyl-2-(methylamino)benzamide
CID 62177619
methyl 4-[[(6-chloropyridine-3-carbonyl)-methylamino]methyl]benzoate
CID 37417334
2-amino-4-chloro-N-[(4-methoxyphenyl)methyl]-N-methylbenzamide
CID 61112358
methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate
CID 52576373
N-[(4-chlorophenyl)methyl]-4-hydroxy-N-methylbenzamide
CID 60628298
5-chloro-N-methyl-2-(methylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 62171405
5-chloro-2-hydrazinyl-N-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 62236200
N-[(4-chlorophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 28632210
methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
CID 31917214

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate (CID 138737504) is methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)c2ccc(Cl)cc2NO)cc1.
What is the InChIKey of methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate?
The InChIKey is YEJAXKJPWCHTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-20(10-11-3-5-12(6-4-11)17(22)24-2)16(21)14-8-7-13(18)9-15(14)19-23/h3-9,19,23H,10H2,1-2H3.
What are the key properties of methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate?
methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate has a molecular weight of 348.79 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate is sourced from PubChem (CID 138737504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).