diethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate

C24H34FN3O7 — CID 59022475

IUPACdiethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
SMILESCCOC(=O)/C=C(\O/N=C(\N)C1(OCCO)CCN(Cc2cc(F)ccc2C)CC1)C(=O)OCC
InChIInChI=1S/C24H34FN3O7/c1-4-32-21(30)15-20(22(31)33-5-2)35-27-23(26)24(34-13-12-29)8-10-28(11-9-24)16-18-14-19(25)7-6-17(18)3/h6-7,14-15,29H,4-5,8-13,16H2,1-3H3,(H2,26,27)/b20-15-
InChIKeyRADPGDHSMCWDLI-HKWRFOASSA-N
MW495.55 g/mol
LogP1.78
Rot. Bonds12

About diethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate

diethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate (PubChem CID 59022475) has the molecular formula C24H34FN3O7 and a molecular weight of 495.55 g/mol. Its IUPAC name is diethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
PubChem CID59022475
Molecular FormulaC24H34FN3O7
Molecular Weight495.55 g/mol
Exact Mass495.24
IUPAC Namediethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
SMILESCCOC(=O)/C=C(\O/N=C(\N)C1(OCCO)CCN(Cc2cc(F)ccc2C)CC1)C(=O)OCC
InChIInChI=1S/C24H34FN3O7/c1-4-32-21(30)15-20(22(31)33-5-2)35-27-23(26)24(34-13-12-29)8-10-28(11-9-24)16-18-14-19(25)7-6-17(18)3/h6-7,14-15,29H,4-5,8-13,16H2,1-3H3,(H2,26,27)/b20-15-
InChIKeyRADPGDHSMCWDLI-HKWRFOASSA-N
XLogP1.78
TPSA132.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-[[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
CID 72492173
diethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
CID 59022457
diethyl (Z)-2-[(Z)-[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
CID 59022462
Diethyl 2-[[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
CID 72492167
Diethyl 2-[[amino-[1-benzoyl-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
CID 72492170

Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate?
The IUPAC name of diethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate (CID 59022475) is diethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate is CCOC(=O)/C=C(\O/N=C(\N)C1(OCCO)CCN(Cc2cc(F)ccc2C)CC1)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate?
The InChIKey is RADPGDHSMCWDLI-HKWRFOASSA-N. The full InChI is InChI=1S/C24H34FN3O7/c1-4-32-21(30)15-20(22(31)33-5-2)35-27-23(26)24(34-13-12-29)8-10-28(11-9-24)16-18-14-19(25)7-6-17(18)3/h6-7,14-15,29H,4-5,8-13,16H2,1-3H3,(H2,26,27)/b20-15-.
What are the key properties of diethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate?
diethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate has a molecular weight of 495.55 g/mol, XLogP of 1.78, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[(Z)-[amino-[1-[(5-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethoxy)piperidin-4-yl]methylidene]amino]oxybut-2-enedioate is sourced from PubChem (CID 59022475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).