2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

C23H28N2O3 — CID 4908585

IUPAC2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H28N2O3/c1-16-20-18(26)13-23(2,3)14-19(20)28-21(16)22(27)25-11-9-24(10-12-25)15-17-7-5-4-6-8-17/h4-8H,9-15H2,1-3H3
InChIKeyRTMQNRRZXXWEIA-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.70
Rot. Bonds3

About 2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one

2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (PubChem CID 4908585) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
PubChem CID4908585
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one
SMILESCc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H28N2O3/c1-16-20-18(26)13-23(2,3)14-19(20)28-21(16)22(27)25-11-9-24(10-12-25)15-17-7-5-4-6-8-17/h4-8H,9-15H2,1-3H3
InChIKeyRTMQNRRZXXWEIA-UHFFFAOYSA-N
XLogP3.70
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The IUPAC name of 2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one (CID 4908585) is 2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one.
What is the SMILES notation for 2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The canonical SMILES for 2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is Cc1c(C(=O)N2CCN(Cc3ccccc3)CC2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
The InChIKey is RTMQNRRZXXWEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16-20-18(26)13-23(2,3)14-19(20)28-21(16)22(27)25-11-9-24(10-12-25)15-17-7-5-4-6-8-17/h4-8H,9-15H2,1-3H3.
What are the key properties of 2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one?
2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one has a molecular weight of 380.49 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazine-1-carbonyl)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-4-one is sourced from PubChem (CID 4908585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).