[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C19H24ClNO5 — CID 2492928

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N2CCC(C)CC2)cc(Cl)c1OC
InChIInChI=1S/C19H24ClNO5/c1-13-6-8-21(9-7-13)17(22)12-26-18(23)5-4-14-10-15(20)19(25-3)16(11-14)24-2/h4-5,10-11,13H,6-9,12H2,1-3H3/b5-4+
InChIKeyUOGJPHASLWAMBN-SNAWJCMRSA-N
MW381.86 g/mol
LogP3.17
Rot. Bonds6

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 2492928) has the molecular formula C19H24ClNO5 and a molecular weight of 381.86 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID2492928
Molecular FormulaC19H24ClNO5
Molecular Weight381.86 g/mol
Exact Mass381.13
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)N2CCC(C)CC2)cc(Cl)c1OC
InChIInChI=1S/C19H24ClNO5/c1-13-6-8-21(9-7-13)17(22)12-26-18(23)5-4-14-10-15(20)19(25-3)16(11-14)24-2/h4-5,10-11,13H,6-9,12H2,1-3H3/b5-4+
InChIKeyUOGJPHASLWAMBN-SNAWJCMRSA-N
XLogP3.17
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6049346
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7684029
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoate
CID 7684035
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7804850
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 42319242
[2-(cyclohexanecarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55309883
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 9287886
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 122147966
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 55468705
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492798
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 3893921
ethyl 4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]piperidine-1-carboxylate
CID 31542300

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 2492928) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)N2CCC(C)CC2)cc(Cl)c1OC.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is UOGJPHASLWAMBN-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H24ClNO5/c1-13-6-8-21(9-7-13)17(22)12-26-18(23)5-4-14-10-15(20)19(25-3)16(11-14)24-2/h4-5,10-11,13H,6-9,12H2,1-3H3/b5-4+.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 381.86 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2492928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).