4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide

C27H33N3O6 — CID 163129122

IUPAC4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OCC)C1c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C27H33N3O6/c1-7-35-26(31)23-17(3)29(21-15-13-20(14-16-21)28(5)6)18(4)24(27(32)36-8-2)25(23)19-9-11-22(12-10-19)30(33)34/h9-16,25,30,33H,7-8H2,1-6H3
InChIKeyFLQDAQBQFXPUPY-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.43
Rot. Bonds8

About 4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide

4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163129122) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is 4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide
PubChem CID163129122
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide
SMILESCCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OCC)C1c1ccc([NH+]([O-])O)cc1
InChIInChI=1S/C27H33N3O6/c1-7-35-26(31)23-17(3)29(21-15-13-20(14-16-21)28(5)6)18(4)24(27(32)36-8-2)25(23)19-9-11-22(12-10-19)30(33)34/h9-16,25,30,33H,7-8H2,1-6H3
InChIKeyFLQDAQBQFXPUPY-UHFFFAOYSA-N
XLogP3.43
TPSA106.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Nicardipine
CID 4474
Nicardipine Hydrochloride
CID 41114
Cilnidipine
CID 5282138
Pranidipine
CID 6436048
(S)-Nicardipine
CID 6604415
Diethyl 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 210905
2,6-Dimethyl-4-(4-nitrophenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid [3-(4,4-diphenylpiperidine-1-yl)-propyl] ester methyl ester
CID 9960497
3-O-ethyl 5-O-octyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 13233216
(+)-Nicardipine
CID 6603948
1,4-Dihydro-2,6-dimethyl-4-(4-nitrophenyl)-3,5-pyridinedicarboxylic acid dimethyl ester
CID 152434
3,5-Diethyl 4-[4-(dimethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 1116133
2-Methoxyethyl 4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 2855592

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide (CID 163129122) is 4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide is CCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OCC)C1c1ccc([NH+]([O-])O)cc1.
What is the InChIKey of 4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is FLQDAQBQFXPUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-7-35-26(31)23-17(3)29(21-15-13-20(14-16-21)28(5)6)18(4)24(27(32)36-8-2)25(23)19-9-11-22(12-10-19)30(33)34/h9-16,25,30,33H,7-8H2,1-6H3.
What are the key properties of 4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide?
4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 495.58 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(dimethylamino)phenyl]-3,5-bis(ethoxycarbonyl)-2,6-dimethyl-4H-pyridin-4-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163129122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).