1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone

C29H36N4O2 — CID 71461632

IUPAC1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone
SMILESCc1ccccc1CN1CCN(C(=O)COc2ccc3cccc(N4CCN(C)CC4)c3c2)CC1
InChIInChI=1S/C29H36N4O2/c1-23-6-3-4-7-25(23)21-31-14-18-33(19-15-31)29(34)22-35-26-11-10-24-8-5-9-28(27(24)20-26)32-16-12-30(2)13-17-32/h3-11,20H,12-19,21-22H2,1-2H3
InChIKeyLBZCSAKYODBTBW-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.62
Rot. Bonds6

About 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone

1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone (PubChem CID 71461632) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone.

Molecular Properties

Compound Name1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone
PubChem CID71461632
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone
SMILESCc1ccccc1CN1CCN(C(=O)COc2ccc3cccc(N4CCN(C)CC4)c3c2)CC1
InChIInChI=1S/C29H36N4O2/c1-23-6-3-4-7-25(23)21-31-14-18-33(19-15-31)29(34)22-35-26-11-10-24-8-5-9-28(27(24)20-26)32-16-12-30(2)13-17-32/h3-11,20H,12-19,21-22H2,1-2H3
InChIKeyLBZCSAKYODBTBW-UHFFFAOYSA-N
XLogP3.62
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone?
The IUPAC name of 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone (CID 71461632) is 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone.
What is the SMILES notation for 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone?
The canonical SMILES for 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone is Cc1ccccc1CN1CCN(C(=O)COc2ccc3cccc(N4CCN(C)CC4)c3c2)CC1.
What is the InChIKey of 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone?
The InChIKey is LBZCSAKYODBTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-23-6-3-4-7-25(23)21-31-14-18-33(19-15-31)29(34)22-35-26-11-10-24-8-5-9-28(27(24)20-26)32-16-12-30(2)13-17-32/h3-11,20H,12-19,21-22H2,1-2H3.
What are the key properties of 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone?
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone has a molecular weight of 472.63 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone is sourced from PubChem (CID 71461632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).