3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

C21H28ClN3O3 — CID 55911047

IUPAC3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Cl)cc1C=CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C21H28ClN3O3/c1-28-19-7-6-18(22)15-17(19)5-8-20(26)25-13-11-23(12-14-25)16-21(27)24-9-3-2-4-10-24/h5-8,15H,2-4,9-14,16H2,1H3
InChIKeyLZTMAIICTXRKPK-UHFFFAOYSA-N
MW405.93 g/mol
LogP2.52
Rot. Bonds5

About 3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one

3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 55911047) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID55911047
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(Cl)cc1C=CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1
InChIInChI=1S/C21H28ClN3O3/c1-28-19-7-6-18(22)15-17(19)5-8-20(26)25-13-11-23(12-14-25)16-21(27)24-9-3-2-4-10-24/h5-8,15H,2-4,9-14,16H2,1H3
InChIKeyLZTMAIICTXRKPK-UHFFFAOYSA-N
XLogP2.52
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
benzoic acid;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46219161
1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 55440994
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 99150136
hydrogen sulfite;(E)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46218906
(E)-3-[3,4-bis(hydroxymethyl)-5-methoxyphenyl]-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 89089381
3-(5-chloro-2-methoxyphenyl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55914109
(E)-3-(5-chloro-2-methoxyphenyl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 94589862
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650
(E)-3-naphthalen-1-yl-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 39487682

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one (CID 55911047) is 3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is COc1ccc(Cl)cc1C=CC(=O)N1CCN(CC(=O)N2CCCCC2)CC1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LZTMAIICTXRKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-28-19-7-6-18(22)15-17(19)5-8-20(26)25-13-11-23(12-14-25)16-21(27)24-9-3-2-4-10-24/h5-8,15H,2-4,9-14,16H2,1H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one?
3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 405.93 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55911047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).