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

C27H40N4O3 — CID 163553195

IUPAC1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one
SMILESCOC1=CCCC=C1N1CCN(C(=O)CCCCOc2ccccc2N2CCN(C)CC2)CC1
InChIInChI=1S/C27H40N4O3/c1-28-14-16-29(17-15-28)24-10-4-6-12-26(24)34-22-8-7-13-27(32)31-20-18-30(19-21-31)23-9-3-5-11-25(23)33-2/h4,6,9-12H,3,5,7-8,13-22H2,1-2H3
InChIKeyFKUXDXYIUPUSFJ-UHFFFAOYSA-N
MW468.64 g/mol
LogP3.34
Rot. Bonds9

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

1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one (PubChem CID 163553195) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is 1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one.

Molecular Properties

Compound Name1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one
PubChem CID163553195
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC Name1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one
SMILESCOC1=CCCC=C1N1CCN(C(=O)CCCCOc2ccccc2N2CCN(C)CC2)CC1
InChIInChI=1S/C27H40N4O3/c1-28-14-16-29(17-15-28)24-10-4-6-12-26(24)34-22-8-7-13-27(32)31-20-18-30(19-21-31)23-9-3-5-11-25(23)33-2/h4,6,9-12H,3,5,7-8,13-22H2,1-2H3
InChIKeyFKUXDXYIUPUSFJ-UHFFFAOYSA-N
XLogP3.34
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]benzamide
CID 142630847
4-amino-1-[4-[2-[2-(dimethylamino)ethoxy]phenyl]piperazin-1-yl]butan-1-one
CID 119903300
2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 3367410
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-[1-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxypentan-1-one
CID 15838093
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110688170
3-(2,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 27665246
2-[4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4810972
4-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4605707
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-methoxypropylamino)propan-1-one
CID 109015536
5-(4-aminophenoxy)-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 142712233
5-[3-methyl-2-(4-methylpiperazin-1-yl)phenoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]pentan-1-one
CID 67725879

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one?
The IUPAC name of 1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one (CID 163553195) is 1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one.
What is the SMILES notation for 1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one?
The canonical SMILES for 1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one is COC1=CCCC=C1N1CCN(C(=O)CCCCOc2ccccc2N2CCN(C)CC2)CC1.
What is the InChIKey of 1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one?
The InChIKey is FKUXDXYIUPUSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-28-14-16-29(17-15-28)24-10-4-6-12-26(24)34-22-8-7-13-27(32)31-20-18-30(19-21-31)23-9-3-5-11-25(23)33-2/h4,6,9-12H,3,5,7-8,13-22H2,1-2H3.
What are the key properties of 1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one?
1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one has a molecular weight of 468.64 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]-5-[2-(4-methylpiperazin-1-yl)phenoxy]pentan-1-one is sourced from PubChem (CID 163553195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).