2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C22H28ClN3O3 — CID 3000075

IUPAC2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C22H28ClN3O3/c1-28-20-7-6-17(14-21(20)29-2)8-9-24-22(27)16-25-10-12-26(13-11-25)19-5-3-4-18(23)15-19/h3-7,14-15H,8-13,16H2,1-2H3,(H,24,27)
InChIKeyRPCQUXHEFHJQEM-UHFFFAOYSA-N
MW417.94 g/mol
LogP2.84
Rot. Bonds8

About 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 3000075) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID3000075
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1OC
InChIInChI=1S/C22H28ClN3O3/c1-28-20-7-6-17(14-21(20)29-2)8-9-24-22(27)16-25-10-12-26(13-11-25)19-5-3-4-18(23)15-19/h3-7,14-15H,8-13,16H2,1-2H3,(H,24,27)
InChIKeyRPCQUXHEFHJQEM-UHFFFAOYSA-N
XLogP2.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 3000075) is 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1OC.
What is the InChIKey of 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is RPCQUXHEFHJQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-28-20-7-6-17(14-21(20)29-2)8-9-24-22(27)16-25-10-12-26(13-11-25)19-5-3-4-18(23)15-19/h3-7,14-15H,8-13,16H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 417.94 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 3000075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).