ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate

C23H33N3O4 — CID 167153797

IUPACethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(OC)nc1CC(CCc1ccccc1)NONC(C)(C)C
InChIInChI=1S/C23H33N3O4/c1-6-29-22(27)19-14-15-21(28-5)24-20(19)16-18(25-30-26-23(2,3)4)13-12-17-10-8-7-9-11-17/h7-11,14-15,18,25-26H,6,12-13,16H2,1-5H3
InChIKeyIXBKOOHHSRLPIE-UHFFFAOYSA-N
MW415.53 g/mol
LogP3.64
Rot. Bonds11

About ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate

ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate (PubChem CID 167153797) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate
PubChem CID167153797
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Nameethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(OC)nc1CC(CCc1ccccc1)NONC(C)(C)C
InChIInChI=1S/C23H33N3O4/c1-6-29-22(27)19-14-15-21(28-5)24-20(19)16-18(25-30-26-23(2,3)4)13-12-17-10-8-7-9-11-17/h7-11,14-15,18,25-26H,6,12-13,16H2,1-5H3
InChIKeyIXBKOOHHSRLPIE-UHFFFAOYSA-N
XLogP3.64
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(tert-butylsulfinylamino)-4-methylpentyl]-6-methoxypyridine-3-carboxylate
CID 167438530
ethyl 2-[1-ethoxy-1,3-dioxo-3-(phenylmethoxyamino)propan-2-yl]-6-methoxypyridine-3-carboxylate
CID 138674232
N-[(6-methoxy-3-methyl-2-pyridinyl)methyl]-4-phenylbutan-2-amine
CID 57151269
ethyl 2-ethyl-3-(2-phenylethyl)benzoate
CID 118039726
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
methyl 2-ethyl-6-phenoxypyridine-3-carboxylate
CID 134204658
ethyl (4S,5R)-5-[(4-methoxyphenyl)methoxy]-3-oxo-7-phenyl-4-phenylmethoxyheptanoate
CID 23643610
ethyl 4-ethyl-2-(phenylmethoxymethyl)pyrimidine-5-carboxylate
CID 165448403
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl 2-[[3-(4-methoxyphenyl)-2-methylpropyl]amino]benzoate
CID 139608521
ethyl (1-hydroxy-3-phenylpropyl) carbonate
CID 70451495

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate?
The IUPAC name of ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate (CID 167153797) is ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate is CCOC(=O)c1ccc(OC)nc1CC(CCc1ccccc1)NONC(C)(C)C.
What is the InChIKey of ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate?
The InChIKey is IXBKOOHHSRLPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-6-29-22(27)19-14-15-21(28-5)24-20(19)16-18(25-30-26-23(2,3)4)13-12-17-10-8-7-9-11-17/h7-11,14-15,18,25-26H,6,12-13,16H2,1-5H3.
What are the key properties of ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate?
ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 3.64, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(tert-butylamino)oxyamino]-4-phenylbutyl]-6-methoxypyridine-3-carboxylate is sourced from PubChem (CID 167153797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).