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

C20H27ClN2O3 — CID 69021660

IUPAC3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(C3CCCC3)CC2)c(Cl)c1OC
InChIInChI=1S/C20H27ClN2O3/c1-25-17-9-7-15(19(21)20(17)26-2)8-10-18(24)23-13-11-22(12-14-23)16-5-3-4-6-16/h7-10,16H,3-6,11-14H2,1-2H3
InChIKeyQDUOWFPXYVOVIG-UHFFFAOYSA-N
MW378.90 g/mol
LogP3.46
Rot. Bonds5

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

3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 69021660) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
PubChem CID69021660
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1ccc(C=CC(=O)N2CCN(C3CCCC3)CC2)c(Cl)c1OC
InChIInChI=1S/C20H27ClN2O3/c1-25-17-9-7-15(19(21)20(17)26-2)8-10-18(24)23-13-11-22(12-14-23)16-5-3-4-6-16/h7-10,16H,3-6,11-14H2,1-2H3
InChIKeyQDUOWFPXYVOVIG-UHFFFAOYSA-N
XLogP3.46
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.46
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-(2-chloro-3,4-dimethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031148
3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-prop-2-enylpiperazin-1-yl)prop-2-en-1-one
CID 69022271
3-[1-[3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3868733
(Z)-1-(4-cyclohexylpiperazin-1-yl)-3-[3-(1-hydroxyethyl)-2-methoxyphenyl]prop-2-en-1-one
CID 89134564
3-(5-bromo-2-ethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 69023087
1-(4-cyclohexylpiperazin-1-yl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 69022770
3-(2-chloro-3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 2774974
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
(E)-3-(5-chloro-2-methoxyphenyl)-1-(4-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 60528635
(E)-3-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 51058065
2-[[1-[(E)-3-(2,3-dichloro-4-methoxyphenyl)prop-2-enoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 11697646
1-(azepan-1-yl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 4506724

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one (CID 69021660) is 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one is COc1ccc(C=CC(=O)N2CCN(C3CCCC3)CC2)c(Cl)c1OC.
What is the InChIKey of 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is QDUOWFPXYVOVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-25-17-9-7-15(19(21)20(17)26-2)8-10-18(24)23-13-11-22(12-14-23)16-5-3-4-6-16/h7-10,16H,3-6,11-14H2,1-2H3.
What are the key properties of 3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one?
3-(2-chloro-3,4-dimethoxyphenyl)-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 378.90 g/mol, XLogP of 3.46, 5 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-cyclopentylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 69021660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).