[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

C25H35ClN2O6 — CID 55476142

IUPAC[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)NCC2(N3CCOCC3)CCCCC2)cc(Cl)c1OC
InChIInChI=1S/C25H35ClN2O6/c1-3-33-21-16-19(15-20(26)24(21)31-2)7-8-23(30)34-17-22(29)27-18-25(9-5-4-6-10-25)28-11-13-32-14-12-28/h7-8,15-16H,3-6,9-14,17-18H2,1-2H3,(H,27,29)/b8-7+
InChIKeyZFVBPWVKWOQTIH-BQYQJAHWSA-N
MW495.02 g/mol
LogP3.45
Rot. Bonds10

About [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 55476142) has the molecular formula C25H35ClN2O6 and a molecular weight of 495.02 g/mol. Its IUPAC name is [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID55476142
Molecular FormulaC25H35ClN2O6
Molecular Weight495.02 g/mol
Exact Mass494.22
IUPAC Name[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)NCC2(N3CCOCC3)CCCCC2)cc(Cl)c1OC
InChIInChI=1S/C25H35ClN2O6/c1-3-33-21-16-19(15-20(26)24(21)31-2)7-8-23(30)34-17-22(29)27-18-25(9-5-4-6-10-25)28-11-13-32-14-12-28/h7-8,15-16H,3-6,9-14,17-18H2,1-2H3,(H,27,29)/b8-7+
InChIKeyZFVBPWVKWOQTIH-BQYQJAHWSA-N
XLogP3.45
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide
CID 37259649
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7042530
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55309930
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254015
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254443
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46534991
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492729
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757654
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 42918400
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757701
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55310127

Frequently Asked Questions

What is the IUPAC name of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 55476142) is [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OCC(=O)NCC2(N3CCOCC3)CCCCC2)cc(Cl)c1OC.
What is the InChIKey of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is ZFVBPWVKWOQTIH-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H35ClN2O6/c1-3-33-21-16-19(15-20(26)24(21)31-2)7-8-23(30)34-17-22(29)27-18-25(9-5-4-6-10-25)28-11-13-32-14-12-28/h7-8,15-16H,3-6,9-14,17-18H2,1-2H3,(H,27,29)/b8-7+.
What are the key properties of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 495.02 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55476142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).