5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one

C29H42N4O2 — CID 67725879

IUPAC5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one
SMILESCc1cccc(OCCCCC(=O)N2CCN(CCc3ccccc3)CC2)c1N1CCN(C)CC1
InChIInChI=1S/C29H42N4O2/c1-25-9-8-12-27(29(25)33-20-16-30(2)17-21-33)35-24-7-6-13-28(34)32-22-18-31(19-23-32)15-14-26-10-4-3-5-11-26/h3-5,8-12H,6-7,13-24H2,1-2H3
InChIKeyMQCDWCFGGMFTOD-UHFFFAOYSA-N
MW478.68 g/mol
LogP3.68
Rot. Bonds10

About 5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one

5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one (PubChem CID 67725879) has the molecular formula C29H42N4O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is 5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one
PubChem CID67725879
Molecular FormulaC29H42N4O2
Molecular Weight478.68 g/mol
Exact Mass478.33
IUPAC Name5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one
SMILESCc1cccc(OCCCCC(=O)N2CCN(CCc3ccccc3)CC2)c1N1CCN(C)CC1
InChIInChI=1S/C29H42N4O2/c1-25-9-8-12-27(29(25)33-20-16-30(2)17-21-33)35-24-7-6-13-28(34)32-22-18-31(19-23-32)15-14-26-10-4-3-5-11-26/h3-5,8-12H,6-7,13-24H2,1-2H3
InChIKeyMQCDWCFGGMFTOD-UHFFFAOYSA-N
XLogP3.68
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.68
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 109017216
1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one
CID 163553195

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one (CID 67725879) is 5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one is Cc1cccc(OCCCCC(=O)N2CCN(CCc3ccccc3)CC2)c1N1CCN(C)CC1.
What is the InChIKey of 5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one?
The InChIKey is MQCDWCFGGMFTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O2/c1-25-9-8-12-27(29(25)33-20-16-30(2)17-21-33)35-24-7-6-13-28(34)32-22-18-31(19-23-32)15-14-26-10-4-3-5-11-26/h3-5,8-12H,6-7,13-24H2,1-2H3.
What are the key properties of 5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one?
5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one has a molecular weight of 478.68 g/mol, XLogP of 3.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 67725879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).