ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate

C17H23NO2 — CID 66815552

IUPACethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C17H23NO2/c1-2-20-17(19)12-9-15-7-10-16(11-8-15)18-13-5-3-4-6-14-18/h7-12H,2-6,13-14H2,1H3
InChIKeyJPSOZLRNLJXECQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.64
Rot. Bonds4

About ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate

ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate (PubChem CID 66815552) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
PubChem CID66815552
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C17H23NO2/c1-2-20-17(19)12-9-15-7-10-16(11-8-15)18-13-5-3-4-6-14-18/h7-12H,2-6,13-14H2,1H3
InChIKeyJPSOZLRNLJXECQ-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-morpholin-4-ylphenyl)prop-2-enoate
CID 134129593
ethyl 3-(3-piperidin-1-ylphenyl)prop-2-enoate
CID 169480960
ethyl 3-(3-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 169480918
ethyl (E)-3-(4-pyrrol-1-ylphenyl)prop-2-enoate
CID 18923354
ethyl (E)-3-[4-[[4-(4-hydroxyphenyl)piperazine-1-carbonyl]amino]phenyl]prop-2-enoate
CID 47040204
ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
CID 86674531
ethyl (E)-3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate
CID 141319024
ethyl (E)-3-[4-[(E)-2-cyclobutyl-2-phenyl-1-(4-piperazin-1-ylphenyl)ethenyl]phenyl]prop-2-enoate
CID 140753678
N,N-diethyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 175014113
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 3526016
ethyl (E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 132557380

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate (CID 66815552) is ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate?
The InChIKey is JPSOZLRNLJXECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-2-20-17(19)12-9-15-7-10-16(11-8-15)18-13-5-3-4-6-14-18/h7-12H,2-6,13-14H2,1H3.
What are the key properties of ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate?
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate has a molecular weight of 273.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 66815552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).