3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide

C17H18ClN3O4 — CID 163122314

IUPAC3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCC1=C(C#N)C(c2cccc([NH+]([O-])O)c2)C(C(=O)OCCCl)=C(C)N1
InChIInChI=1S/C17H18ClN3O4/c1-10-14(9-19)16(12-4-3-5-13(8-12)21(23)24)15(11(2)20-10)17(22)25-7-6-18/h3-5,8,16,20-21,23H,6-7H2,1-2H3
InChIKeyBYDPMBPYARMDMU-UHFFFAOYSA-N
MW363.80 g/mol
LogP1.63
Rot. Bonds5

About 3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide

3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163122314) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
PubChem CID163122314
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCC1=C(C#N)C(c2cccc([NH+]([O-])O)c2)C(C(=O)OCCCl)=C(C)N1
InChIInChI=1S/C17H18ClN3O4/c1-10-14(9-19)16(12-4-3-5-13(8-12)21(23)24)15(11(2)20-10)17(22)25-7-6-18/h3-5,8,16,20-21,23H,6-7H2,1-2H3
InChIKeyBYDPMBPYARMDMU-UHFFFAOYSA-N
XLogP1.63
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
2-cyanoethyl 5-cyano-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163167734
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388
2-cyanoethyl (4R)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842387
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-[2-(bromomethyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163122757
2-cyanoethyl (4S)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163153662
2-cyanoethyl (4R)-5-[hydroxy(oxido)amino]-4-[3-[hydroxy(oxido)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 163153664
1,3-bis[3-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]urea
CID 87760393
2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 17383297
3-[3-(1-benzylpiperidin-3-yl)oxycarbonyl-5-methoxycarbonyl-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide
CID 163162563
5-O-(2-cyanoethyl) 3-O-(4,4-diphenylbutyl) 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70119641

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide (CID 163122314) is 3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide is CC1=C(C#N)C(c2cccc([NH+]([O-])O)c2)C(C(=O)OCCCl)=C(C)N1.
What is the InChIKey of 3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is BYDPMBPYARMDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c1-10-14(9-19)16(12-4-3-5-13(8-12)21(23)24)15(11(2)20-10)17(22)25-7-6-18/h3-5,8,16,20-21,23H,6-7H2,1-2H3.
What are the key properties of 3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide?
3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 363.80 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloroethoxycarbonyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridin-4-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163122314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).