[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate

C17H20BrNO3 — CID 2394083

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)NCCC1=CCCCC1
InChIInChI=1S/C17H20BrNO3/c18-15-8-4-7-14(11-15)17(21)22-12-16(20)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11H,1-3,6,9-10,12H2,(H,19,20)
InChIKeyQVKFTTMQKXFPIV-UHFFFAOYSA-N
MW366.26 g/mol
LogP3.61
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate (PubChem CID 2394083) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate
PubChem CID2394083
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate
SMILESO=C(COC(=O)c1cccc(Br)c1)NCCC1=CCCCC1
InChIInChI=1S/C17H20BrNO3/c18-15-8-4-7-14(11-15)17(21)22-12-16(20)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11H,1-3,6,9-10,12H2,(H,19,20)
InChIKeyQVKFTTMQKXFPIV-UHFFFAOYSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate (CID 2394083) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate is O=C(COC(=O)c1cccc(Br)c1)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate?
The InChIKey is QVKFTTMQKXFPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c18-15-8-4-7-14(11-15)17(21)22-12-16(20)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11H,1-3,6,9-10,12H2,(H,19,20).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-bromobenzoate has a molecular weight of 366.26 g/mol, XLogP of 3.61, 6 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] 3-bromobenzoate is sourced from PubChem (CID 2394083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).