ethyl 2-(1-benzylazepan-3-ylidene)acetate

C17H23NO2 — CID 86619134

IUPACethyl 2-(1-benzylazepan-3-ylidene)acetate
SMILESCCOC(=O)C=C1CCCCN(Cc2ccccc2)C1
InChIInChI=1S/C17H23NO2/c1-2-20-17(19)12-16-10-6-7-11-18(14-16)13-15-8-4-3-5-9-15/h3-5,8-9,12H,2,6-7,10-11,13-14H2,1H3
InChIKeyQXFYJEOPSTUZGF-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.16
Rot. Bonds4

About ethyl 2-(1-benzylazepan-3-ylidene)acetate

ethyl 2-(1-benzylazepan-3-ylidene)acetate (PubChem CID 86619134) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl 2-(1-benzylazepan-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(1-benzylazepan-3-ylidene)acetate
PubChem CID86619134
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl 2-(1-benzylazepan-3-ylidene)acetate
SMILESCCOC(=O)C=C1CCCCN(Cc2ccccc2)C1
InChIInChI=1S/C17H23NO2/c1-2-20-17(19)12-16-10-6-7-11-18(14-16)13-15-8-4-3-5-9-15/h3-5,8-9,12H,2,6-7,10-11,13-14H2,1H3
InChIKeyQXFYJEOPSTUZGF-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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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Related Compounds

ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
ethyl (2E)-2-(1-benzylazepan-2-ylidene)acetate
CID 10378598
tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate
CID 83851699
ethyl 2-[1-[(4-methoxyphenyl)methyl]piperidin-4-ylidene]acetate
CID 151101433
ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
CID 66897623
ethyl 2-(1-benzyl-3,3-difluoropiperidin-4-ylidene)acetate
CID 131847408
ethyl (2Z)-2-(1-benzyl-2,2-dimethylpiperidin-4-ylidene)acetate
CID 154941304
ethyl 2-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 10707422
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
1-benzylpyrrolidine;propane
CID 143692089

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-benzylazepan-3-ylidene)acetate?
The IUPAC name of ethyl 2-(1-benzylazepan-3-ylidene)acetate (CID 86619134) is ethyl 2-(1-benzylazepan-3-ylidene)acetate.
What is the SMILES notation for ethyl 2-(1-benzylazepan-3-ylidene)acetate?
The canonical SMILES for ethyl 2-(1-benzylazepan-3-ylidene)acetate is CCOC(=O)C=C1CCCCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 2-(1-benzylazepan-3-ylidene)acetate?
The InChIKey is QXFYJEOPSTUZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-20-17(19)12-16-10-6-7-11-18(14-16)13-15-8-4-3-5-9-15/h3-5,8-9,12H,2,6-7,10-11,13-14H2,1H3.
What are the key properties of ethyl 2-(1-benzylazepan-3-ylidene)acetate?
ethyl 2-(1-benzylazepan-3-ylidene)acetate has a molecular weight of 273.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-benzylazepan-3-ylidene)acetate is sourced from PubChem (CID 86619134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).