3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide

C18H21BrN2O6 — CID 163122757

IUPAC3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)C1=C(CBr)NC(C)=C(C(=O)OC)C1c1cccc([NH+]([O-])O)c1
InChIInChI=1S/C18H21BrN2O6/c1-4-27-18(23)16-13(9-19)20-10(2)14(17(22)26-3)15(16)11-6-5-7-12(8-11)21(24)25/h5-8,15,20-21,24H,4,9H2,1-3H3
InChIKeyCCJSITWGXWXFFW-UHFFFAOYSA-N
MW441.28 g/mol
LogP1.44
Rot. Bonds6

About 3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide

3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163122757) has the molecular formula C18H21BrN2O6 and a molecular weight of 441.28 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
PubChem CID163122757
Molecular FormulaC18H21BrN2O6
Molecular Weight441.28 g/mol
Exact Mass440.06
IUPAC Name3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)C1=C(CBr)NC(C)=C(C(=O)OC)C1c1cccc([NH+]([O-])O)c1
InChIInChI=1S/C18H21BrN2O6/c1-4-27-18(23)16-13(9-19)20-10(2)14(17(22)26-3)15(16)11-6-5-7-12(8-11)21(24)25/h5-8,15,20-21,24H,4,9H2,1-3H3
InChIKeyCCJSITWGXWXFFW-UHFFFAOYSA-N
XLogP1.44
TPSA112.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide
CID 163122967
3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-4-[3-[hydroxy(oxido)amino]phenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 163153275
5-O-ethyl 3-O-methyl (4S)-4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 86306634
5-O-ethyl 3-O-methyl 4-(3-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15270288
3-O-(2-chloroethyl) 5-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 95242579
5-O-ethyl 3-O-methyl 2-(methoxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887652
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70103008
5-O-ethyl 3-O-methyl 2-methyl-4-(3-nitrophenyl)-6-(sulfanylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 19823388
3-O-ethyl 5-O-methyl 2-(chloromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 14176474
3-O-ethyl 5-O-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10896675
3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88525048

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide (CID 163122757) is 3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide is CCOC(=O)C1=C(CBr)NC(C)=C(C(=O)OC)C1c1cccc([NH+]([O-])O)c1.
What is the InChIKey of 3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is CCJSITWGXWXFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O6/c1-4-27-18(23)16-13(9-19)20-10(2)14(17(22)26-3)15(16)11-6-5-7-12(8-11)21(24)25/h5-8,15,20-21,24H,4,9H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?
3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 441.28 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163122757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).