1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate

C17H21NO5 — CID 126492433

IUPAC1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCCCNC(=O)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-13(2)23-16(20)10-9-15(19)22-12-6-11-18-17(21)14-7-4-3-5-8-14/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,18,21)/b10-9+
InChIKeyRIRIBZWZDKFXGZ-MDZDMXLPSA-N
MW319.36 g/mol
LogP1.86
Rot. Bonds8

About 1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate

1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate (PubChem CID 126492433) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate
PubChem CID126492433
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate
SMILESCC(C)OC(=O)/C=C/C(=O)OCCCNC(=O)c1ccccc1
InChIInChI=1S/C17H21NO5/c1-13(2)23-16(20)10-9-15(19)22-12-6-11-18-17(21)14-7-4-3-5-8-14/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,18,21)/b10-9+
InChIKeyRIRIBZWZDKFXGZ-MDZDMXLPSA-N
XLogP1.86
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-(4-benzamidobutanoylamino)propanoate
CID 51256546
1-O-[2-(benzylsulfonylamino)ethyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126491686
4-phenoxy-N-(3-propan-2-yloxypropyl)benzamide
CID 4825822
3-benzamidopropyl (3S)-3-hydroxy-3-phenylpropanoate
CID 175175993
4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate
CID 123909137
N-(3-prop-2-enoxypropyl)benzamide
CID 10775246
1-O-pentyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709963
6-benzamidohexan-2-yl benzoate
CID 67531968
1-O-heptadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709848
1-O-decyl 4-O-propan-2-yl but-2-enedioate
CID 173393743
(E)-but-2-enedioic acid;N-propylbenzamide
CID 69498373
1-O-octadecyl 4-O-propan-2-yl (E)-but-2-enedioate
CID 91709849

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate?
The IUPAC name of 1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate (CID 126492433) is 1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate?
The canonical SMILES for 1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate is CC(C)OC(=O)/C=C/C(=O)OCCCNC(=O)c1ccccc1.
What is the InChIKey of 1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate?
The InChIKey is RIRIBZWZDKFXGZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H21NO5/c1-13(2)23-16(20)10-9-15(19)22-12-6-11-18-17(21)14-7-4-3-5-8-14/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,18,21)/b10-9+.
What are the key properties of 1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate?
1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate has a molecular weight of 319.36 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate is sourced from PubChem (CID 126492433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).