4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one

C22H26N4O2 — CID 119069940

IUPAC4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one
SMILESCc1ccc(CN2CCNC(=O)C2CC(=O)N2CC(c3ccncc3)C2)cc1
InChIInChI=1S/C22H26N4O2/c1-16-2-4-17(5-3-16)13-25-11-10-24-22(28)20(25)12-21(27)26-14-19(15-26)18-6-8-23-9-7-18/h2-9,19-20H,10-15H2,1H3,(H,24,28)
InChIKeyDFJGZCFMCMRIPG-UHFFFAOYSA-N
MW378.48 g/mol
LogP1.71
Rot. Bonds5

About 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one

4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one (PubChem CID 119069940) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one
PubChem CID119069940
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one
SMILESCc1ccc(CN2CCNC(=O)C2CC(=O)N2CC(c3ccncc3)C2)cc1
InChIInChI=1S/C22H26N4O2/c1-16-2-4-17(5-3-16)13-25-11-10-24-22(28)20(25)12-21(27)26-14-19(15-26)18-6-8-23-9-7-18/h2-9,19-20H,10-15H2,1H3,(H,24,28)
InChIKeyDFJGZCFMCMRIPG-UHFFFAOYSA-N
XLogP1.71
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one with MolForge

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Related Compounds

3-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
CID 45191923
ethyl 2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 1382900
4-[(4-methylphenyl)methyl]-3-[2-(oxazinan-2-yl)-2-oxoethyl]piperazin-2-one
CID 45211142
4-[(4-methylphenyl)methyl]-3-[2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 45214722
2-[1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N,N-bis(prop-2-enyl)acetamide
CID 45169246
3-[2-(azocan-1-yl)-2-oxoethyl]-4-benzylpiperazin-2-one
CID 46984429
(3S)-4-[(4-methoxy-3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95711036
(3R)-3-[2-[4-(2-methylphenoxy)piperidin-1-yl]-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
CID 25457354
N-(1,3-dihydroxypropan-2-yl)-2-[(2S)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95726588
(3S)-3-[2-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]piperazin-2-one
CID 25311347
4-[(4-fluorophenyl)methyl]-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]piperazin-2-one
CID 45202492
3-[2-(azocan-1-yl)-2-oxoethyl]-4-[(4-chloro-3-fluorophenyl)methyl]piperazin-2-one
CID 45201011

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one?
The IUPAC name of 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one (CID 119069940) is 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one.
What is the SMILES notation for 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one?
The canonical SMILES for 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one is Cc1ccc(CN2CCNC(=O)C2CC(=O)N2CC(c3ccncc3)C2)cc1.
What is the InChIKey of 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one?
The InChIKey is DFJGZCFMCMRIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-16-2-4-17(5-3-16)13-25-11-10-24-22(28)20(25)12-21(27)26-14-19(15-26)18-6-8-23-9-7-18/h2-9,19-20H,10-15H2,1H3,(H,24,28).
What are the key properties of 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one?
4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one has a molecular weight of 378.48 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)methyl]-3-[2-oxo-2-(3-pyridin-4-ylazetidin-1-yl)ethyl]piperazin-2-one is sourced from PubChem (CID 119069940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).