[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

C16H19BrN2O5 — CID 6211994

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCCCNC(=O)NC(=O)COC(=O)/C=C/c1cc(Br)ccc1OC
InChIInChI=1S/C16H19BrN2O5/c1-3-8-18-16(22)19-14(20)10-24-15(21)7-4-11-9-12(17)5-6-13(11)23-2/h4-7,9H,3,8,10H2,1-2H3,(H2,18,19,20,22)/b7-4+
InChIKeyUWMNPNLVQRBHBT-QPJJXVBHSA-N
MW399.24 g/mol
LogP2.25
Rot. Bonds7

About [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate

[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (PubChem CID 6211994) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
PubChem CID6211994
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
SMILESCCCNC(=O)NC(=O)COC(=O)/C=C/c1cc(Br)ccc1OC
InChIInChI=1S/C16H19BrN2O5/c1-3-8-18-16(22)19-14(20)10-24-15(21)7-4-11-9-12(17)5-6-13(11)23-2/h4-7,9H,3,8,10H2,1-2H3,(H2,18,19,20,22)/b7-4+
InChIKeyUWMNPNLVQRBHBT-QPJJXVBHSA-N
XLogP2.25
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971447
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971426
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7485982
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 2498070
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 42318363
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517542
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7971556
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2567602
(2S)-2-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 8733792
1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate
CID 72529788
N-(2-amino-2-oxoethyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enamide
CID 78911973
[2-(3-bromophenyl)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7654022

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate (CID 6211994) is [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is CCCNC(=O)NC(=O)COC(=O)/C=C/c1cc(Br)ccc1OC.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
The InChIKey is UWMNPNLVQRBHBT-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c1-3-8-18-16(22)19-14(20)10-24-15(21)7-4-11-9-12(17)5-6-13(11)23-2/h4-7,9H,3,8,10H2,1-2H3,(H2,18,19,20,22)/b7-4+.
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate?
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate has a molecular weight of 399.24 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6211994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).