[2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C31H31N3O — CID 6267807

IUPAC[2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3n2)c(C)c1
InChIInChI=1S/C31H31N3O/c1-23-14-15-26(24(2)21-23)30-22-28(27-12-6-7-13-29(27)32-30)31(35)34-19-17-33(18-20-34)16-8-11-25-9-4-3-5-10-25/h3-15,21-22H,16-20H2,1-2H3/b11-8+
InChIKeyZLDWFSMANHSJOU-DHZHZOJOSA-N
MW461.61 g/mol
LogP5.99
Rot. Bonds5

About [2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 6267807) has the molecular formula C31H31N3O and a molecular weight of 461.61 g/mol. Its IUPAC name is [2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID6267807
Molecular FormulaC31H31N3O
Molecular Weight461.61 g/mol
Exact Mass461.25
IUPAC Name[2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3n2)c(C)c1
InChIInChI=1S/C31H31N3O/c1-23-14-15-26(24(2)21-23)30-22-28(27-12-6-7-13-29(27)32-30)31(35)34-19-17-33(18-20-34)16-8-11-25-9-4-3-5-10-25/h3-15,21-22H,16-20H2,1-2H3/b11-8+
InChIKeyZLDWFSMANHSJOU-DHZHZOJOSA-N
XLogP5.99
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(6-methyl-2-phenylquinolin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42749683
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(2-pyridin-2-ylquinolin-4-yl)methanone
CID 39036597
[2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560497
[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 6185790
(4-aminopiperidin-1-yl)-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride
CID 119373566
(2-methylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 755573
[4-[2-(2-methylphenyl)quinoline-4-carbonyl]-1,4-diazepan-1-yl]-[2-(2-methylphenyl)quinolin-4-yl]methanone
CID 3532742
[1-[2-(2,4-dimethylphenyl)quinoline-4-carbonyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 55950320
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(2,4-dimethylphenyl)quinolin-4-yl]methanone;dihydrochloride
CID 120804488
(4-ethylpiperazin-1-yl)-[2-(4-methylphenyl)quinolin-4-yl]methanone
CID 4202012
[2-(2,4-dichlorophenyl)-3-methylquinolin-4-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4247332
(3,5-dimethylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4649458

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 6267807) is [2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is Cc1ccc(-c2cc(C(=O)N3CCN(C/C=C/c4ccccc4)CC3)c3ccccc3n2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is ZLDWFSMANHSJOU-DHZHZOJOSA-N. The full InChI is InChI=1S/C31H31N3O/c1-23-14-15-26(24(2)21-23)30-22-28(27-12-6-7-13-29(27)32-30)31(35)34-19-17-33(18-20-34)16-8-11-25-9-4-3-5-10-25/h3-15,21-22H,16-20H2,1-2H3/b11-8+.
What are the key properties of [2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 461.61 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylphenyl)quinolin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 6267807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).