2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide

C21H25ClN4O3 — CID 53161573

IUPAC2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
SMILESCOc1ccc(CC(=O)NC(C)C(=O)N2CCN(c3ccccn3)CC2)cc1Cl
InChIInChI=1S/C21H25ClN4O3/c1-15(24-20(27)14-16-6-7-18(29-2)17(22)13-16)21(28)26-11-9-25(10-12-26)19-5-3-4-8-23-19/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)
InChIKeyXREMBVUSBQQCSA-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.14
Rot. Bonds6

About 2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide

2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide (PubChem CID 53161573) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
PubChem CID53161573
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC Name2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide
SMILESCOc1ccc(CC(=O)NC(C)C(=O)N2CCN(c3ccccn3)CC2)cc1Cl
InChIInChI=1S/C21H25ClN4O3/c1-15(24-20(27)14-16-6-7-18(29-2)17(22)13-16)21(28)26-11-9-25(10-12-26)19-5-3-4-8-23-19/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)
InChIKeyXREMBVUSBQQCSA-UHFFFAOYSA-N
XLogP2.14
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide (CID 53161573) is 2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide is COc1ccc(CC(=O)NC(C)C(=O)N2CCN(c3ccccn3)CC2)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide?
The InChIKey is XREMBVUSBQQCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-15(24-20(27)14-16-6-7-18(29-2)17(22)13-16)21(28)26-11-9-25(10-12-26)19-5-3-4-8-23-19/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27).
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide?
2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide has a molecular weight of 416.91 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-N-[1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]acetamide is sourced from PubChem (CID 53161573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).