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

C19H20N4O3 — CID 56909611

IUPAC4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(Cc3ccc4nonc4c3)CC2=O)c1
InChIInChI=1S/C19H20N4O3/c1-25-16-4-2-3-14(9-16)12-23-8-7-22(13-19(23)24)11-15-5-6-17-18(10-15)21-26-20-17/h2-6,9-10H,7-8,11-13H2,1H3
InChIKeyAMYCMEFPTLGSEM-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.08
Rot. Bonds5

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

4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one (PubChem CID 56909611) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
PubChem CID56909611
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
SMILESCOc1cccc(CN2CCN(Cc3ccc4nonc4c3)CC2=O)c1
InChIInChI=1S/C19H20N4O3/c1-25-16-4-2-3-14(9-16)12-23-8-7-22(13-19(23)24)11-15-5-6-17-18(10-15)21-26-20-17/h2-6,9-10H,7-8,11-13H2,1H3
InChIKeyAMYCMEFPTLGSEM-UHFFFAOYSA-N
XLogP2.08
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The IUPAC name of 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one (CID 56909611) is 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one is COc1cccc(CN2CCN(Cc3ccc4nonc4c3)CC2=O)c1.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
The InChIKey is AMYCMEFPTLGSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-25-16-4-2-3-14(9-16)12-23-8-7-22(13-19(23)24)11-15-5-6-17-18(10-15)21-26-20-17/h2-6,9-10H,7-8,11-13H2,1H3.
What are the key properties of 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one?
4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one has a molecular weight of 352.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one is sourced from PubChem (CID 56909611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).