2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide

C23H22ClN3O3 — CID 58467449

IUPAC2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide
SMILESCc1cc(N2CCN(C(=O)C(=O)Nc3ccc4c(c3)C=CC(=O)C4)CC2)ccc1Cl
InChIInChI=1S/C23H22ClN3O3/c1-15-12-19(5-7-21(15)24)26-8-10-27(11-9-26)23(30)22(29)25-18-4-2-17-14-20(28)6-3-16(17)13-18/h2-7,12-13H,8-11,14H2,1H3,(H,25,29)
InChIKeyAVRMYJRFWOXSLT-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.07
Rot. Bonds2

About 2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide

2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide (PubChem CID 58467449) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide
PubChem CID58467449
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide
SMILESCc1cc(N2CCN(C(=O)C(=O)Nc3ccc4c(c3)C=CC(=O)C4)CC2)ccc1Cl
InChIInChI=1S/C23H22ClN3O3/c1-15-12-19(5-7-21(15)24)26-8-10-27(11-9-26)23(30)22(29)25-18-4-2-17-14-20(28)6-3-16(17)13-18/h2-7,12-13H,8-11,14H2,1H3,(H,25,29)
InChIKeyAVRMYJRFWOXSLT-UHFFFAOYSA-N
XLogP3.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-N-(6-oxo-5H-naphthalen-2-yl)acetamide
CID 58467554
2-oxo-N-(6-oxo-5H-naphthalen-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 58467787
2-[(2R)-4-(4-chloro-3-methylphenyl)-2-methylpiperazin-1-yl]-2-oxo-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide
CID 58467769
2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)acetamide
CID 58350689
N-(3,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44892200
N-(3-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108515725
N-(4-amino-3-chlorophenyl)-2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetamide
CID 108516233
2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-1,3-dihydroindol-6-yl)acetamide
CID 58350638
2-[4-(4-tert-butylphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350655
2-[(3R)-4-(4-chloro-3-methylphenyl)-3-ethynylpiperazin-1-yl]-2-oxo-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 143766772
2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350844
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide?
The IUPAC name of 2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide (CID 58467449) is 2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide.
What is the SMILES notation for 2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide?
The canonical SMILES for 2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide is Cc1cc(N2CCN(C(=O)C(=O)Nc3ccc4c(c3)C=CC(=O)C4)CC2)ccc1Cl.
What is the InChIKey of 2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide?
The InChIKey is AVRMYJRFWOXSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-15-12-19(5-7-21(15)24)26-8-10-27(11-9-26)23(30)22(29)25-18-4-2-17-14-20(28)6-3-16(17)13-18/h2-7,12-13H,8-11,14H2,1H3,(H,25,29).
What are the key properties of 2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide?
2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide has a molecular weight of 423.90 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxo-N-(6-oxo-5H-naphthalen-2-yl)acetamide is sourced from PubChem (CID 58467449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).