1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione

C20H30N2O3 — CID 112759546

IUPAC1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione
SMILESCCCCCOc1ccc(C(=O)CCC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H30N2O3/c1-3-4-5-16-25-18-8-6-17(7-9-18)19(23)10-11-20(24)22-14-12-21(2)13-15-22/h6-9H,3-5,10-16H2,1-2H3
InChIKeySNWIWZCSUOSNBX-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.99
Rot. Bonds9

About 1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione

1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione (PubChem CID 112759546) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione
PubChem CID112759546
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione
SMILESCCCCCOc1ccc(C(=O)CCC(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C20H30N2O3/c1-3-4-5-16-25-18-8-6-17(7-9-18)19(23)10-11-20(24)22-14-12-21(2)13-15-22/h6-9H,3-5,10-16H2,1-2H3
InChIKeySNWIWZCSUOSNBX-UHFFFAOYSA-N
XLogP2.99
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione
CID 55851103
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione
CID 55470812
N-cyclopropyl-2-[4-[4-oxo-4-(4-pentoxyphenyl)butanoyl]piperazin-1-yl]acetamide
CID 55389748
2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
CID 170861782
1-(4-acetylpiperazin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 78777689
5-(4-aminophenoxy)-1-(4-methylpiperazin-1-yl)pentan-1-one
CID 142712233
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 78777581
3-(4-methylphenoxy)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 60634826
2-(3-butoxyphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 4733176
ethyl 6-(4-heptoxyphenyl)-6-oxohexanoate
CID 24727585
1-(4-methylpiperazin-1-yl)hexan-1-one
CID 3470875
N-[2-(4-methylpiperazine-1-carbonyl)phenyl]-4-pentoxybenzamide
CID 4935215

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione (CID 112759546) is 1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione is CCCCCOc1ccc(C(=O)CCC(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione?
The InChIKey is SNWIWZCSUOSNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-3-4-5-16-25-18-8-6-17(7-9-18)19(23)10-11-20(24)22-14-12-21(2)13-15-22/h6-9H,3-5,10-16H2,1-2H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione?
1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione has a molecular weight of 346.47 g/mol, XLogP of 2.99, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-4-(4-pentoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 112759546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).