4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

C19H20N4O2 — CID 56916238

IUPAC4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(Cc3ccc4nonc4c3)CC2=O)cc1
InChIInChI=1S/C19H20N4O2/c1-14-2-4-15(5-3-14)12-23-9-8-22(13-19(23)24)11-16-6-7-17-18(10-16)21-25-20-17/h2-7,10H,8-9,11-13H2,1H3
InChIKeyWLZZGRFVFPLYTL-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.38
Rot. Bonds4

About 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one

4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one (PubChem CID 56916238) has the molecular formula C19H20N4O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
PubChem CID56916238
Molecular FormulaC19H20N4O2
Molecular Weight336.40 g/mol
Exact Mass336.16
IUPAC Name4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one
SMILESCc1ccc(CN2CCN(Cc3ccc4nonc4c3)CC2=O)cc1
InChIInChI=1S/C19H20N4O2/c1-14-2-4-15(5-3-14)12-23-9-8-22(13-19(23)24)11-16-6-7-17-18(10-16)21-25-20-17/h2-7,10H,8-9,11-13H2,1H3
InChIKeyWLZZGRFVFPLYTL-UHFFFAOYSA-N
XLogP2.38
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one (CID 56916238) is 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one is Cc1ccc(CN2CCN(Cc3ccc4nonc4c3)CC2=O)cc1.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one?
The InChIKey is WLZZGRFVFPLYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2/c1-14-2-4-15(5-3-14)12-23-9-8-22(13-19(23)24)11-16-6-7-17-18(10-16)21-25-20-17/h2-7,10H,8-9,11-13H2,1H3.
What are the key properties of 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one?
4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one has a molecular weight of 336.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(4-methylphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 56916238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).