[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C17H21ClN2O6 — CID 2567602

IUPAC[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCCCNC(=O)NC(=O)COC(=O)/C=C/c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C17H21ClN2O6/c1-4-7-19-17(23)20-14(21)10-26-15(22)6-5-11-8-12(18)16(25-3)13(9-11)24-2/h5-6,8-9H,4,7,10H2,1-3H3,(H2,19,20,21,23)/b6-5+
InChIKeyHKMIQQUIKKCLKD-AATRIKPKSA-N
MW384.82 g/mol
LogP2.15
Rot. Bonds8

About [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 2567602) has the molecular formula C17H21ClN2O6 and a molecular weight of 384.82 g/mol. Its IUPAC name is [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID2567602
Molecular FormulaC17H21ClN2O6
Molecular Weight384.82 g/mol
Exact Mass384.11
IUPAC Name[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCCCNC(=O)NC(=O)COC(=O)/C=C/c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C17H21ClN2O6/c1-4-7-19-17(23)20-14(21)10-26-15(22)6-5-11-8-12(18)16(25-3)13(9-11)24-2/h5-6,8-9H,4,7,10H2,1-3H3,(H2,19,20,21,23)/b6-5+
InChIKeyHKMIQQUIKKCLKD-AATRIKPKSA-N
XLogP2.15
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 3893921
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492798
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 27278155
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254015
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 41070506
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55309883
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492778
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55468705
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 8517542

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 2567602) is [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is CCCNC(=O)NC(=O)COC(=O)/C=C/c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is HKMIQQUIKKCLKD-AATRIKPKSA-N. The full InChI is InChI=1S/C17H21ClN2O6/c1-4-7-19-17(23)20-14(21)10-26-15(22)6-5-11-8-12(18)16(25-3)13(9-11)24-2/h5-6,8-9H,4,7,10H2,1-3H3,(H2,19,20,21,23)/b6-5+.
What are the key properties of [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 384.82 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2567602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).