3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one

C21H32N2O — CID 77456664

IUPAC3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one
SMILESCC(C)CC1CN(CC=Cc2ccccc2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C21H32N2O/c1-16(2)13-19-15-23(20(14-17(3)4)21(24)22-19)12-8-11-18-9-6-5-7-10-18/h5-11,16-17,19-20H,12-15H2,1-4H3,(H,22,24)
InChIKeyMGBPHPOLBIQZRB-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.96
Rot. Bonds7

About 3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one

3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one (PubChem CID 77456664) has the molecular formula C21H32N2O and a molecular weight of 328.50 g/mol. Its IUPAC name is 3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one.

Molecular Properties

Compound Name3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one
PubChem CID77456664
Molecular FormulaC21H32N2O
Molecular Weight328.50 g/mol
Exact Mass328.25
IUPAC Name3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one
SMILESCC(C)CC1CN(CC=Cc2ccccc2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C21H32N2O/c1-16(2)13-19-15-23(20(14-17(3)4)21(24)22-19)12-8-11-18-9-6-5-7-10-18/h5-11,16-17,19-20H,12-15H2,1-4H3,(H,22,24)
InChIKeyMGBPHPOLBIQZRB-UHFFFAOYSA-N
XLogP3.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one?
The IUPAC name of 3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one (CID 77456664) is 3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one.
What is the SMILES notation for 3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one?
The canonical SMILES for 3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one is CC(C)CC1CN(CC=Cc2ccccc2)C(CC(C)C)C(=O)N1.
What is the InChIKey of 3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one?
The InChIKey is MGBPHPOLBIQZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O/c1-16(2)13-19-15-23(20(14-17(3)4)21(24)22-19)12-8-11-18-9-6-5-7-10-18/h5-11,16-17,19-20H,12-15H2,1-4H3,(H,22,24).
What are the key properties of 3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one?
3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one has a molecular weight of 328.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2-methylpropyl)-4-(3-phenylprop-2-enyl)piperazin-2-one is sourced from PubChem (CID 77456664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).