1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one

C18H26N2O — CID 6447699

IUPAC1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1C
InChIInChI=1S/C18H26N2O/c1-3-8-18(21)20-14-13-19(15-16(20)2)12-7-11-17-9-5-4-6-10-17/h4-7,9-11,16H,3,8,12-15H2,1-2H3/b11-7+
InChIKeyCRSFXYZFNAFVFC-YRNVUSSQSA-N
MW286.42 g/mol
LogP3.03
Rot. Bonds5

About 1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one

1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one (PubChem CID 6447699) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
PubChem CID6447699
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1C
InChIInChI=1S/C18H26N2O/c1-3-8-18(21)20-14-13-19(15-16(20)2)12-7-11-17-9-5-4-6-10-17/h4-7,9-11,16H,3,8,12-15H2,1-2H3/b11-7+
InChIKeyCRSFXYZFNAFVFC-YRNVUSSQSA-N
XLogP3.03
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one (CID 6447699) is 1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one is CCCC(=O)N1CCN(C/C=C/c2ccccc2)CC1C.
What is the InChIKey of 1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one?
The InChIKey is CRSFXYZFNAFVFC-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H26N2O/c1-3-8-18(21)20-14-13-19(15-16(20)2)12-7-11-17-9-5-4-6-10-17/h4-7,9-11,16H,3,8,12-15H2,1-2H3/b11-7+.
What are the key properties of 1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one?
1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one has a molecular weight of 286.42 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 6447699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).