methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate

C17H23NO2 — CID 66634662

IUPACmethyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate
SMILESCOC(=O)C/C=C/c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C17H23NO2/c1-20-17(19)8-6-7-15-9-11-16(12-10-15)18-13-4-2-3-5-14-18/h6-7,9-12H,2-5,8,13-14H2,1H3/b7-6+
InChIKeyHDAPWSBNFMNPJH-VOTSOKGWSA-N
MW273.38 g/mol
LogP3.64
Rot. Bonds4

About methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate

methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate (PubChem CID 66634662) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate
PubChem CID66634662
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namemethyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate
SMILESCOC(=O)C/C=C/c1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C17H23NO2/c1-20-17(19)8-6-7-15-9-11-16(12-10-15)18-13-4-2-3-5-14-18/h6-7,9-12H,2-5,8,13-14H2,1H3/b7-6+
InChIKeyHDAPWSBNFMNPJH-VOTSOKGWSA-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'}

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Related Compounds

3-(4-piperidin-1-ylphenyl)prop-2-en-1-ol
CID 169454389
1-[4-[2-(4-piperidin-1-ylphenyl)ethenyl]phenyl]piperidine
CID 56975979
[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enyl] formate
CID 174381521
ethyl 3-[4-(azepan-1-yl)phenyl]prop-2-enoate
CID 66815552
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
methyl 8-oxo-8-[(2E)-2-[(4-pyrrolidin-1-ylphenyl)methylidene]hydrazinyl]octanoate
CID 23976256
(E)-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 18363088
methyl 4-(4-isocyanatophenyl)but-3-enoate
CID 170500997
methyl 2-[(5E)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2177487
methyl 2-[(5Z)-2,4-dioxo-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]acetate
CID 2177486
(E)-3-[4-(azepan-1-yl)phenyl]-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224931
4-(4-piperazin-1-ylphenyl)but-3-enamide
CID 170798696

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate?
The IUPAC name of methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate (CID 66634662) is methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate.
What is the SMILES notation for methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate?
The canonical SMILES for methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate is COC(=O)C/C=C/c1ccc(N2CCCCCC2)cc1.
What is the InChIKey of methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate?
The InChIKey is HDAPWSBNFMNPJH-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H23NO2/c1-20-17(19)8-6-7-15-9-11-16(12-10-15)18-13-4-2-3-5-14-18/h6-7,9-12H,2-5,8,13-14H2,1H3/b7-6+.
What are the key properties of methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate?
methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-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 methyl (E)-4-[4-(azepan-1-yl)phenyl]but-3-enoate is sourced from PubChem (CID 66634662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).