N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide

C21H28N2O7 — CID 163122967

IUPACN-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([NH+]([O-])O)c1
InChIInChI=1S/C21H28N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22-23,26H,9-10H2,1-5H3
InChIKeyFIEJZHJIRSNORX-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.47
Rot. Bonds8

About N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide

N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide (PubChem CID 163122967) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide.

Molecular Properties

Compound NameN-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide
PubChem CID163122967
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC NameN-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide
SMILESCOCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([NH+]([O-])O)c1
InChIInChI=1S/C21H28N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22-23,26H,9-10H2,1-5H3
InChIKeyFIEJZHJIRSNORX-UHFFFAOYSA-N
XLogP1.47
TPSA121.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-(3-ethynylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19813419
3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163122314
3-O-(2-methoxyethyl) 5-O-propan-2-yl 4-[3-(2,3-dihydroxypropylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 168594649
3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163122757
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
dimethyl 1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]azepine-2,3-dicarboxylate
CID 168649756
5-O-(2-methoxyethyl) 3-O-methyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364275
3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 5068078
5-(2-methoxyethoxycarbonyl)-2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 19856673
3-O-[2-(1-methyl-4H-pyridine-3-carbonyl)oxyethyl] 5-O-propan-2-yl 4-(3-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 100999731
dimethyl 6-amino-5-cyano-1-[3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644901
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide?
The IUPAC name of N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide (CID 163122967) is N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide.
What is the SMILES notation for N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide?
The canonical SMILES for N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide is COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([NH+]([O-])O)c1.
What is the InChIKey of N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide?
The InChIKey is FIEJZHJIRSNORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22-23,26H,9-10H2,1-5H3.
What are the key properties of N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide?
N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide has a molecular weight of 420.46 g/mol, XLogP of 1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[3-(2-methoxyethoxycarbonyl)-2,6-dimethyl-5-propan-2-yloxycarbonyl-1,4-dihydropyridin-4-yl]benzeneamine oxide is sourced from PubChem (CID 163122967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).