(E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one

C22H26N2O3 — CID 110414452

IUPAC(E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one
SMILESCc1ccc(/C(=C/C(=O)N2CCN(C(=O)c3ccco3)CC2)C(C)C)cc1
InChIInChI=1S/C22H26N2O3/c1-16(2)19(18-8-6-17(3)7-9-18)15-21(25)23-10-12-24(13-11-23)22(26)20-5-4-14-27-20/h4-9,14-16H,10-13H2,1-3H3/b19-15+
InChIKeyYLFWBIVQTJRBKR-XDJHFCHBSA-N
MW366.46 g/mol
LogP3.61
Rot. Bonds4

About (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one

(E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one (PubChem CID 110414452) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one
PubChem CID110414452
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one
SMILESCc1ccc(/C(=C/C(=O)N2CCN(C(=O)c3ccco3)CC2)C(C)C)cc1
InChIInChI=1S/C22H26N2O3/c1-16(2)19(18-8-6-17(3)7-9-18)15-21(25)23-10-12-24(13-11-23)22(26)20-5-4-14-27-20/h4-9,14-16H,10-13H2,1-3H3/b19-15+
InChIKeyYLFWBIVQTJRBKR-XDJHFCHBSA-N
XLogP3.61
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(furan-2-carbonyl)piperazin-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55833595
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110798012
3-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 86799659
N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-methylbenzamide
CID 16613592
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(4-methylphenyl)propanamide
CID 4881494
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108544711
[4-(furan-2-carbonyl)piperazin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone
CID 38911250
[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38911085
N-[(E)-2,3-dimethylbut-1-enyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 108914854
[4-[3-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]phenoxy]piperidin-1-yl]-(4-methylphenyl)methanone
CID 26340438
4-(furan-2-carbonyl)-N-[(E)-2-(4-methylphenyl)ethenyl]piperazine-1-carboxamide
CID 108907475

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one?
The IUPAC name of (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one (CID 110414452) is (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one?
The canonical SMILES for (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one is Cc1ccc(/C(=C/C(=O)N2CCN(C(=O)c3ccco3)CC2)C(C)C)cc1.
What is the InChIKey of (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one?
The InChIKey is YLFWBIVQTJRBKR-XDJHFCHBSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16(2)19(18-8-6-17(3)7-9-18)15-21(25)23-10-12-24(13-11-23)22(26)20-5-4-14-27-20/h4-9,14-16H,10-13H2,1-3H3/b19-15+.
What are the key properties of (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one?
(E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one has a molecular weight of 366.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-(4-methylphenyl)pent-2-en-1-one is sourced from PubChem (CID 110414452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).