(E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one

C26H29N3O2 — CID 108754780

IUPAC(E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)cc1
InChIInChI=1S/C26H29N3O2/c1-4-31-22-11-8-21(9-12-22)10-13-25(30)29-16-14-28(15-17-29)24-18-20(3)23-7-5-6-19(2)26(23)27-24/h5-13,18H,4,14-17H2,1-3H3/b13-10+
InChIKeyYBMJMNUIVIQTOR-JLHYYAGUSA-N
MW415.54 g/mol
LogP4.61
Rot. Bonds5

About (E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one

(E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one (PubChem CID 108754780) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
PubChem CID108754780
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C/C(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)cc1
InChIInChI=1S/C26H29N3O2/c1-4-31-22-11-8-21(9-12-22)10-13-25(30)29-16-14-28(15-17-29)24-18-20(3)23-7-5-6-19(2)26(23)27-24/h5-13,18H,4,14-17H2,1-3H3/b13-10+
InChIKeyYBMJMNUIVIQTOR-JLHYYAGUSA-N
XLogP4.61
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one with MolForge

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Related Compounds

[4-[(E)-3-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 108754779
(E)-3-(4-fluorophenyl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108764414
(E)-3-(4-ethoxyphenyl)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108755363
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-naphthalen-2-yloxybutan-1-one
CID 108754811
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 108731279
ethyl 4-[3-(4-ethoxyphenyl)prop-2-enoyl]piperazine-1-carboxylate
CID 102603355
[2-methoxy-4-[(E)-3-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl] acetate
CID 108764421
(E)-3-(4-ethoxyphenyl)-1-[4-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 17228057
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108764413
3-bromo-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]propan-1-one
CID 108731281
methyl 4-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-4-oxobutanoate
CID 108731300
1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108731191

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one (CID 108754780) is (E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one is CCOc1ccc(/C=C/C(=O)N2CCN(c3cc(C)c4cccc(C)c4n3)CC2)cc1.
What is the InChIKey of (E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
The InChIKey is YBMJMNUIVIQTOR-JLHYYAGUSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-4-31-22-11-8-21(9-12-22)10-13-25(30)29-16-14-28(15-17-29)24-18-20(3)23-7-5-6-19(2)26(23)27-24/h5-13,18H,4,14-17H2,1-3H3/b13-10+.
What are the key properties of (E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 415.54 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(4,8-dimethylquinolin-2-yl)piperazin-1-yl]-3-(4-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 108754780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).