5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline

C23H25Cl2N3O — CID 10127209

IUPAC5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline
SMILESCc1ccc2c(OCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1
InChIInChI=1S/C23H25Cl2N3O/c1-17-5-7-19-22(26-17)3-2-4-23(19)29-14-13-27-9-11-28(12-10-27)16-18-6-8-20(24)21(25)15-18/h2-8,15H,9-14,16H2,1H3
InChIKeyLBMUXQIIUJNCCP-UHFFFAOYSA-N
MW430.38 g/mol
LogP5.05
Rot. Bonds6

About 5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline

5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline (PubChem CID 10127209) has the molecular formula C23H25Cl2N3O and a molecular weight of 430.38 g/mol. Its IUPAC name is 5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline.

Molecular Properties

Compound Name5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline
PubChem CID10127209
Molecular FormulaC23H25Cl2N3O
Molecular Weight430.38 g/mol
Exact Mass429.14
IUPAC Name5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline
SMILESCc1ccc2c(OCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1
InChIInChI=1S/C23H25Cl2N3O/c1-17-5-7-19-22(26-17)3-2-4-23(19)29-14-13-27-9-11-28(12-10-27)16-18-6-8-20(24)21(25)15-18/h2-8,15H,9-14,16H2,1H3
InChIKeyLBMUXQIIUJNCCP-UHFFFAOYSA-N
XLogP5.05
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.38
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline?
The IUPAC name of 5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline (CID 10127209) is 5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline.
What is the SMILES notation for 5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline?
The canonical SMILES for 5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline is Cc1ccc2c(OCCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)cccc2n1.
What is the InChIKey of 5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline?
The InChIKey is LBMUXQIIUJNCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O/c1-17-5-7-19-22(26-17)3-2-4-23(19)29-14-13-27-9-11-28(12-10-27)16-18-6-8-20(24)21(25)15-18/h2-8,15H,9-14,16H2,1H3.
What are the key properties of 5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline?
5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline has a molecular weight of 430.38 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethoxy]-2-methylquinoline is sourced from PubChem (CID 10127209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).