2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

C21H24Cl2N4O3 — CID 3241535

IUPAC2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1Cl
InChIInChI=1S/C21H24Cl2N4O3/c1-30-19-7-6-15(12-17(19)23)24-20(28)13-26-8-10-27(11-9-26)14-21(29)25-18-5-3-2-4-16(18)22/h2-7,12H,8-11,13-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyCSWNAIQISZHXCX-UHFFFAOYSA-N
MW451.35 g/mol
LogP3.20
Rot. Bonds7

About 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide

2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (PubChem CID 3241535) has the molecular formula C21H24Cl2N4O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
PubChem CID3241535
Molecular FormulaC21H24Cl2N4O3
Molecular Weight451.35 g/mol
Exact Mass450.12
IUPAC Name2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1Cl
InChIInChI=1S/C21H24Cl2N4O3/c1-30-19-7-6-15(12-17(19)23)24-20(28)13-26-8-10-27(11-9-26)14-21(29)25-18-5-3-2-4-16(18)22/h2-7,12H,8-11,13-14H2,1H3,(H,24,28)(H,25,29)
InChIKeyCSWNAIQISZHXCX-UHFFFAOYSA-N
XLogP3.20
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide (CID 3241535) is 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cc1Cl.
What is the InChIKey of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
The InChIKey is CSWNAIQISZHXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O3/c1-30-19-7-6-15(12-17(19)23)24-20(28)13-26-8-10-27(11-9-26)14-21(29)25-18-5-3-2-4-16(18)22/h2-7,12H,8-11,13-14H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide?
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide has a molecular weight of 451.35 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-chloro-4-methoxyphenyl)acetamide is sourced from PubChem (CID 3241535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).