4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one

C21H23N3O2 — CID 91943403

IUPAC4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one
SMILESCc1ccc(C=CCC(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C21H23N3O2/c1-17-5-7-18(8-6-17)3-2-4-20(25)23-13-15-24(16-14-23)21(26)19-9-11-22-12-10-19/h2-3,5-12H,4,13-16H2,1H3
InChIKeyVMMRUBZAGLHCDA-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.78
Rot. Bonds4

About 4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one

4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one (PubChem CID 91943403) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one
PubChem CID91943403
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one
SMILESCc1ccc(C=CCC(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1
InChIInChI=1S/C21H23N3O2/c1-17-5-7-18(8-6-17)3-2-4-20(25)23-13-15-24(16-14-23)21(26)19-9-11-22-12-10-19/h2-3,5-12H,4,13-16H2,1H3
InChIKeyVMMRUBZAGLHCDA-UHFFFAOYSA-N
XLogP2.78
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
1-[(E)-4-(4-methylphenyl)but-3-enoyl]piperidine-4-carboxylic acid
CID 75483359
N-ethyl-2-[4-[(E)-4-(4-methylphenyl)but-3-enoyl]piperazin-1-yl]acetamide
CID 75408409
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
2-(2-methoxy-5-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110803118
(4-methylphenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]methanone chloride
CID 18531800
[4-(2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808553
4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4739681
3-amino-1-[4-(4-methylbenzoyl)piperazin-1-yl]propan-1-one
CID 2756480
3-methyl-1-[4-(4-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365425
2-chloro-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 167785609
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one?
The IUPAC name of 4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one (CID 91943403) is 4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one.
What is the SMILES notation for 4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one?
The canonical SMILES for 4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one is Cc1ccc(C=CCC(=O)N2CCN(C(=O)c3ccncc3)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one?
The InChIKey is VMMRUBZAGLHCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-17-5-7-18(8-6-17)3-2-4-20(25)23-13-15-24(16-14-23)21(26)19-9-11-22-12-10-19/h2-3,5-12H,4,13-16H2,1H3.
What are the key properties of 4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one?
4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one has a molecular weight of 349.43 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]but-3-en-1-one is sourced from PubChem (CID 91943403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).