ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate

C17H23NO2 — CID 10378598

IUPACethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCCCN1Cc1ccccc1
InChIInChI=1S/C17H23NO2/c1-2-20-17(19)13-16-11-7-4-8-12-18(16)14-15-9-5-3-6-10-15/h3,5-6,9-10,13H,2,4,7-8,11-12,14H2,1H3/b16-13+
InChIKeyXJZMYLQNYPRBPS-DTQAZKPQSA-N
MW273.38 g/mol
LogP3.51
Rot. Bonds4

About ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate

ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate (PubChem CID 10378598) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
PubChem CID10378598
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCCCCN1Cc1ccccc1
InChIInChI=1S/C17H23NO2/c1-2-20-17(19)13-16-11-7-4-8-12-18(16)14-15-9-5-3-6-10-15/h3,5-6,9-10,13H,2,4,7-8,11-12,14H2,1H3/b16-13+
InChIKeyXJZMYLQNYPRBPS-DTQAZKPQSA-N
XLogP3.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate (CID 10378598) is ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate is CCOC(=O)/C=C1\CCCCCN1Cc1ccccc1.
What is the InChIKey of ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate?
The InChIKey is XJZMYLQNYPRBPS-DTQAZKPQSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-20-17(19)13-16-11-7-4-8-12-18(16)14-15-9-5-3-6-10-15/h3,5-6,9-10,13H,2,4,7-8,11-12,14H2,1H3/b16-13+.
What are the key properties of ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate?
ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate has a molecular weight of 273.38 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate is sourced from PubChem (CID 10378598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).