1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone

C25H26Cl2N2O2 — CID 142574658

IUPAC1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H26Cl2N2O2/c1-18(30)29-12-10-28(11-13-29)16-25(23-9-8-22(26)15-24(23)27)31-17-19-6-7-20-4-2-3-5-21(20)14-19/h2-9,14-15,25H,10-13,16-17H2,1H3
InChIKeyQWBNHAKCNPBBCJ-UHFFFAOYSA-N
MW457.40 g/mol
LogP5.57
Rot. Bonds6

About 1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone

1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone (PubChem CID 142574658) has the molecular formula C25H26Cl2N2O2 and a molecular weight of 457.40 g/mol. Its IUPAC name is 1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone
PubChem CID142574658
Molecular FormulaC25H26Cl2N2O2
Molecular Weight457.40 g/mol
Exact Mass456.14
IUPAC Name1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC(OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C25H26Cl2N2O2/c1-18(30)29-12-10-28(11-13-29)16-25(23-9-8-22(26)15-24(23)27)31-17-19-6-7-20-4-2-3-5-21(20)14-19/h2-9,14-15,25H,10-13,16-17H2,1H3
InChIKeyQWBNHAKCNPBBCJ-UHFFFAOYSA-N
XLogP5.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone (CID 142574658) is 1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC(OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone?
The InChIKey is QWBNHAKCNPBBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O2/c1-18(30)29-12-10-28(11-13-29)16-25(23-9-8-22(26)15-24(23)27)31-17-19-6-7-20-4-2-3-5-21(20)14-19/h2-9,14-15,25H,10-13,16-17H2,1H3.
What are the key properties of 1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone?
1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone has a molecular weight of 457.40 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,4-dichlorophenyl)-2-(naphthalen-2-ylmethoxy)ethyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142574658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).