1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione

C21H32N2O4 — CID 10452164

IUPAC1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione
SMILESCCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H32N2O4/c1-5-17(6-2)22-11-13-23(14-12-22)21(25)10-8-18(24)16-7-9-19(26-3)20(15-16)27-4/h7,9,15,17H,5-6,8,10-14H2,1-4H3
InChIKeyQZEPCMOLJKXOMT-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.00
Rot. Bonds9

About 1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione

1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 10452164) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID10452164
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione
SMILESCCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C21H32N2O4/c1-5-17(6-2)22-11-13-23(14-12-22)21(25)10-8-18(24)16-7-9-19(26-3)20(15-16)27-4/h7,9,15,17H,5-6,8,10-14H2,1-4H3
InChIKeyQZEPCMOLJKXOMT-UHFFFAOYSA-N
XLogP3.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione (CID 10452164) is 1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione is CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is QZEPCMOLJKXOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-5-17(6-2)22-11-13-23(14-12-22)21(25)10-8-18(24)16-7-9-19(26-3)20(15-16)27-4/h7,9,15,17H,5-6,8,10-14H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione?
1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 376.50 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 10452164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).