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

C19H27ClN2O2 — CID 11450972

IUPAC1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione
SMILESCCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H27ClN2O2/c1-3-17(4-2)21-11-13-22(14-12-21)19(24)10-9-18(23)15-5-7-16(20)8-6-15/h5-8,17H,3-4,9-14H2,1-2H3
InChIKeyQOPYJRDVWKGMAP-UHFFFAOYSA-N
MW350.89 g/mol
LogP3.64
Rot. Bonds7

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

1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 11450972) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID11450972
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione
SMILESCCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H27ClN2O2/c1-3-17(4-2)21-11-13-22(14-12-21)19(24)10-9-18(23)15-5-7-16(20)8-6-15/h5-8,17H,3-4,9-14H2,1-2H3
InChIKeyQOPYJRDVWKGMAP-UHFFFAOYSA-N
XLogP3.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione (CID 11450972) is 1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione is CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is QOPYJRDVWKGMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-3-17(4-2)21-11-13-22(14-12-21)19(24)10-9-18(23)15-5-7-16(20)8-6-15/h5-8,17H,3-4,9-14H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione?
1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 350.89 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(4-pentan-3-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 11450972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).