4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one

C18H26N2O2 — CID 110708986

IUPAC4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1=O
InChIInChI=1S/C18H26N2O2/c1-13(2)20-11-10-19(12-16(20)21)17(22)14-6-8-15(9-7-14)18(3,4)5/h6-9,13H,10-12H2,1-5H3
InChIKeyHFRAHLJHGFAKFZ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.68
Rot. Bonds2

About 4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one

4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one (PubChem CID 110708986) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one
PubChem CID110708986
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1=O
InChIInChI=1S/C18H26N2O2/c1-13(2)20-11-10-19(12-16(20)21)17(22)14-6-8-15(9-7-14)18(3,4)5/h6-9,13H,10-12H2,1-5H3
InChIKeyHFRAHLJHGFAKFZ-UHFFFAOYSA-N
XLogP2.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one?
The IUPAC name of 4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one (CID 110708986) is 4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one?
The canonical SMILES for 4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one is CC(C)N1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1=O.
What is the InChIKey of 4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one?
The InChIKey is HFRAHLJHGFAKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-13(2)20-11-10-19(12-16(20)21)17(22)14-6-8-15(9-7-14)18(3,4)5/h6-9,13H,10-12H2,1-5H3.
What are the key properties of 4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one?
4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one has a molecular weight of 302.42 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylbenzoyl)-1-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 110708986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).