[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

C19H22BrNO3 — CID 6224214

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Br)c1)NCCC1=CCCCC1
InChIInChI=1S/C19H22BrNO3/c20-17-8-4-7-16(13-17)9-10-19(23)24-14-18(22)21-12-11-15-5-2-1-3-6-15/h4-5,7-10,13H,1-3,6,11-12,14H2,(H,21,22)/b10-9+
InChIKeyZLIPNQMZUKJRTB-MDZDMXLPSA-N
MW392.29 g/mol
LogP4.01
Rot. Bonds7

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 6224214) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID6224214
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc(Br)c1)NCCC1=CCCCC1
InChIInChI=1S/C19H22BrNO3/c20-17-8-4-7-16(13-17)9-10-19(23)24-14-18(22)21-12-11-15-5-2-1-3-6-15/h4-5,7-10,13H,1-3,6,11-12,14H2,(H,21,22)/b10-9+
InChIKeyZLIPNQMZUKJRTB-MDZDMXLPSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate (CID 6224214) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cccc(Br)c1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is ZLIPNQMZUKJRTB-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H22BrNO3/c20-17-8-4-7-16(13-17)9-10-19(23)24-14-18(22)21-12-11-15-5-2-1-3-6-15/h4-5,7-10,13H,1-3,6,11-12,14H2,(H,21,22)/b10-9+.
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 392.29 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 6224214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).