[2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate

C17H20BrNO3 — CID 4802335

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccc(Br)c1)NC1CCCCC1
InChIInChI=1S/C17H20BrNO3/c18-14-6-4-5-13(11-14)9-10-17(21)22-12-16(20)19-15-7-2-1-3-8-15/h4-6,9-11,15H,1-3,7-8,12H2,(H,19,20)
InChIKeyHETLOMOZHDBXLR-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.45
Rot. Bonds5

About [2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate

[2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate (PubChem CID 4802335) has the molecular formula C17H20BrNO3 and a molecular weight of 366.25 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
PubChem CID4802335
Molecular FormulaC17H20BrNO3
Molecular Weight366.25 g/mol
Exact Mass365.06
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cccc(Br)c1)NC1CCCCC1
InChIInChI=1S/C17H20BrNO3/c18-14-6-4-5-13(11-14)9-10-17(21)22-12-16(20)19-15-7-2-1-3-8-15/h4-6,9-11,15H,1-3,7-8,12H2,(H,19,20)
InChIKeyHETLOMOZHDBXLR-UHFFFAOYSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(cycloheptylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 4157005
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883164
(E)-3-(3-bromophenyl)-N-cyclooctylprop-2-enamide
CID 2684563
[2-(cyclopentylamino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6062228
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486431
[2-(cyclopentylamino)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4803375
[2-(cyclooctylamino)-2-oxoethyl] 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 71954177
N'-[(E)-(3-bromophenyl)methylideneamino]-N-cyclohexylpropanediamide
CID 21211606
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663119
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2082816
[2-(cyclopentylamino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 5111073
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 2548942

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate (CID 4802335) is [2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate is O=C(COC(=O)C=Cc1cccc(Br)c1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
The InChIKey is HETLOMOZHDBXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c18-14-6-4-5-13(11-14)9-10-17(21)22-12-16(20)19-15-7-2-1-3-8-15/h4-6,9-11,15H,1-3,7-8,12H2,(H,19,20).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate?
[2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate has a molecular weight of 366.25 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 4802335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).