3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one

C17H23ClN2O3 — CID 126773903

IUPAC3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CC(C)NC(C)C2)cc(Cl)c1OC
InChIInChI=1S/C17H23ClN2O3/c1-11-9-20(10-12(2)19-11)16(21)6-5-13-7-14(18)17(23-4)15(8-13)22-3/h5-8,11-12,19H,9-10H2,1-4H3
InChIKeyAXWRPDCROBMBRW-UHFFFAOYSA-N
MW338.84 g/mol
LogP2.58
Rot. Bonds4

About 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one

3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 126773903) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one
PubChem CID126773903
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one
SMILESCOc1cc(C=CC(=O)N2CC(C)NC(C)C2)cc(Cl)c1OC
InChIInChI=1S/C17H23ClN2O3/c1-11-9-20(10-12(2)19-11)16(21)6-5-13-7-14(18)17(23-4)15(8-13)22-3/h5-8,11-12,19H,9-10H2,1-4H3
InChIKeyAXWRPDCROBMBRW-UHFFFAOYSA-N
XLogP2.58
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 122147966
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769629
(E)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 31716768
(Z)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 2414113
(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2414116
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022799
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 75618251
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 55918519
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492928

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one (CID 126773903) is 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one is COc1cc(C=CC(=O)N2CC(C)NC(C)C2)cc(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is AXWRPDCROBMBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-11-9-20(10-12(2)19-11)16(21)6-5-13-7-14(18)17(23-4)15(8-13)22-3/h5-8,11-12,19H,9-10H2,1-4H3.
What are the key properties of 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one?
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 338.84 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 126773903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).