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

C24H35N3O7 — CID 59022457

IUPACdiethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
SMILESCCOC(=O)/C=C(\O/N=C(\N)C1(OCCO)CCN(Cc2ccc(C)cc2)CC1)C(=O)OCC
InChIInChI=1S/C24H35N3O7/c1-4-31-21(29)16-20(22(30)32-5-2)34-26-23(25)24(33-15-14-28)10-12-27(13-11-24)17-19-8-6-18(3)7-9-19/h6-9,16,28H,4-5,10-15,17H2,1-3H3,(H2,25,26)/b20-16-
InChIKeyJSGIEQGKSLAVTF-SILNSSARSA-N
MW477.56 g/mol
LogP1.64
Rot. Bonds12

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

diethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate (PubChem CID 59022457) has the molecular formula C24H35N3O7 and a molecular weight of 477.56 g/mol. Its IUPAC name is diethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
PubChem CID59022457
Molecular FormulaC24H35N3O7
Molecular Weight477.56 g/mol
Exact Mass477.25
IUPAC Namediethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate
SMILESCCOC(=O)/C=C(\O/N=C(\N)C1(OCCO)CCN(Cc2ccc(C)cc2)CC1)C(=O)OCC
InChIInChI=1S/C24H35N3O7/c1-4-31-21(29)16-20(22(30)32-5-2)34-26-23(25)24(33-15-14-28)10-12-27(13-11-24)17-19-8-6-18(3)7-9-19/h6-9,16,28H,4-5,10-15,17H2,1-3H3,(H2,25,26)/b20-16-
InChIKeyJSGIEQGKSLAVTF-SILNSSARSA-N
XLogP1.64
TPSA132.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate?
The IUPAC name of diethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate (CID 59022457) is diethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate is CCOC(=O)/C=C(\O/N=C(\N)C1(OCCO)CCN(Cc2ccc(C)cc2)CC1)C(=O)OCC.
What is the InChIKey of diethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate?
The InChIKey is JSGIEQGKSLAVTF-SILNSSARSA-N. The full InChI is InChI=1S/C24H35N3O7/c1-4-31-21(29)16-20(22(30)32-5-2)34-26-23(25)24(33-15-14-28)10-12-27(13-11-24)17-19-8-6-18(3)7-9-19/h6-9,16,28H,4-5,10-15,17H2,1-3H3,(H2,25,26)/b20-16-.
What are the key properties of diethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate?
diethyl (Z)-2-[(Z)-[amino-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate has a molecular weight of 477.56 g/mol, XLogP of 1.64, 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-[4-(2-hydroxyethoxy)-1-[(4-methylphenyl)methyl]piperidin-4-yl]methylidene]amino]oxybut-2-enedioate is sourced from PubChem (CID 59022457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).