3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one

C18H23ClN2O3 — CID 69022271

IUPAC3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CCN1CCN(C(=O)C=Cc2ccc(OC)c(OC)c2Cl)CC1
InChIInChI=1S/C18H23ClN2O3/c1-4-9-20-10-12-21(13-11-20)16(22)8-6-14-5-7-15(23-2)18(24-3)17(14)19/h4-8H,1,9-13H2,2-3H3
InChIKeyDQPUOKALOLWCRF-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.70
Rot. Bonds6

About 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one

3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 69022271) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one
PubChem CID69022271
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC Name3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one
SMILESC=CCN1CCN(C(=O)C=Cc2ccc(OC)c(OC)c2Cl)CC1
InChIInChI=1S/C18H23ClN2O3/c1-4-9-20-10-12-21(13-11-20)16(22)8-6-14-5-7-15(23-2)18(24-3)17(14)19/h4-8H,1,9-13H2,2-3H3
InChIKeyDQPUOKALOLWCRF-UHFFFAOYSA-N
XLogP2.70
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 69021660
(E)-3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031148
3-[1-[3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3868733
3-(5-chloro-2-methoxyphenyl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 55911047
3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 2774974
1-(4-ethylpiperazin-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 102603388
(E)-3-phenyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 95750059
(4-prop-2-enyl-1,4-diazepan-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 95750013
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3821360
(E)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 26756650
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 170850226
(E)-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-ol
CID 163198757

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one (CID 69022271) is 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one is C=CCN1CCN(C(=O)C=Cc2ccc(OC)c(OC)c2Cl)CC1.
What is the InChIKey of 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is DQPUOKALOLWCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3/c1-4-9-20-10-12-21(13-11-20)16(22)8-6-14-5-7-15(23-2)18(24-3)17(14)19/h4-8H,1,9-13H2,2-3H3.
What are the key properties of 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one?
3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 350.85 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 69022271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).