diethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate

C23H31N3O8 — CID 87850687

IUPACdiethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate
SMILES[H]/N=C(/N(OC(=CC(=O)OCC)C(=O)OCC)C(=O)c1ccccc1)C1(OCCO)CCNCC1
InChIInChI=1S/C23H31N3O8/c1-3-31-19(28)16-18(21(30)32-4-2)34-26(20(29)17-8-6-5-7-9-17)22(24)23(33-15-14-27)10-12-25-13-11-23/h5-9,16,24-25,27H,3-4,10-15H2,1-2H3/b18-16?,24-22+
InChIKeyHUGJTBGMZYVIOG-MFKNXRLBSA-N
MW477.51 g/mol
LogP1.18
Rot. Bonds11

About diethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate

diethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate (PubChem CID 87850687) has the molecular formula C23H31N3O8 and a molecular weight of 477.51 g/mol. Its IUPAC name is diethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate.

Molecular Properties

Compound Namediethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate
PubChem CID87850687
Molecular FormulaC23H31N3O8
Molecular Weight477.51 g/mol
Exact Mass477.21
IUPAC Namediethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate
SMILES[H]/N=C(/N(OC(=CC(=O)OCC)C(=O)OCC)C(=O)c1ccccc1)C1(OCCO)CCNCC1
InChIInChI=1S/C23H31N3O8/c1-3-31-19(28)16-18(21(30)32-4-2)34-26(20(29)17-8-6-5-7-9-17)22(24)23(33-15-14-27)10-12-25-13-11-23/h5-9,16,24-25,27H,3-4,10-15H2,1-2H3/b18-16?,24-22+
InChIKeyHUGJTBGMZYVIOG-MFKNXRLBSA-N
XLogP1.18
TPSA147.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.51
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate?
The IUPAC name of diethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate (CID 87850687) is diethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate.
What is the SMILES notation for diethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate?
The canonical SMILES for diethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate is [H]/N=C(/N(OC(=CC(=O)OCC)C(=O)OCC)C(=O)c1ccccc1)C1(OCCO)CCNCC1.
What is the InChIKey of diethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate?
The InChIKey is HUGJTBGMZYVIOG-MFKNXRLBSA-N. The full InChI is InChI=1S/C23H31N3O8/c1-3-31-19(28)16-18(21(30)32-4-2)34-26(20(29)17-8-6-5-7-9-17)22(24)23(33-15-14-27)10-12-25-13-11-23/h5-9,16,24-25,27H,3-4,10-15H2,1-2H3/b18-16?,24-22+.
What are the key properties of diethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate?
diethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate has a molecular weight of 477.51 g/mol, XLogP of 1.18, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[benzoyl-[4-(2-hydroxyethoxy)piperidine-4-carboximidoyl]amino]oxybut-2-enedioate is sourced from PubChem (CID 87850687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).