[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C22H28BrFN2O4 — CID 46534991

IUPAC[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cc(Br)ccc1F)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H28BrFN2O4/c23-18-5-6-19(24)17(14-18)4-7-21(28)30-15-20(27)25-16-22(8-2-1-3-9-22)26-10-12-29-13-11-26/h4-7,14H,1-3,8-13,15-16H2,(H,25,27)/b7-4+
InChIKeyGSXPEQTXFVWDNE-QPJJXVBHSA-N
MW483.38 g/mol
LogP3.30
Rot. Bonds7

About [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 46534991) has the molecular formula C22H28BrFN2O4 and a molecular weight of 483.38 g/mol. Its IUPAC name is [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID46534991
Molecular FormulaC22H28BrFN2O4
Molecular Weight483.38 g/mol
Exact Mass482.12
IUPAC Name[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cc(Br)ccc1F)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H28BrFN2O4/c23-18-5-6-19(24)17(14-18)4-7-21(28)30-15-20(27)25-16-22(8-2-1-3-9-22)26-10-12-29-13-11-26/h4-7,14H,1-3,8-13,15-16H2,(H,25,27)/b7-4+
InChIKeyGSXPEQTXFVWDNE-QPJJXVBHSA-N
XLogP3.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16596089
2-(2,4-difluorophenoxy)-N-[(1-morpholin-4-ylcyclohexyl)methyl]acetamide
CID 39430568
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 55536838
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650697
(E)-3-(4-bromophenyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide
CID 37259528
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55476142
3-bromo-N-[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl]benzamide
CID 18150703
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55468965
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]propanamide
CID 55451163
5-chloro-2-fluoro-N-[(1-morpholin-4-ylcyclohexyl)methyl]benzamide
CID 18150722
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 43040015
6-bromo-N-[(1-morpholin-4-ylcyclohexyl)methyl]-1H-indole-2-carboxamide
CID 39430292

Frequently Asked Questions

What is the IUPAC name of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 46534991) is [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1cc(Br)ccc1F)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is GSXPEQTXFVWDNE-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H28BrFN2O4/c23-18-5-6-19(24)17(14-18)4-7-21(28)30-15-20(27)25-16-22(8-2-1-3-9-22)26-10-12-29-13-11-26/h4-7,14H,1-3,8-13,15-16H2,(H,25,27)/b7-4+.
What are the key properties of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 483.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 46534991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).