[4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone

C19H20N4O3 — CID 56892331

IUPAC[4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(Cc3cccc4nonc34)CC2)c1
InChIInChI=1S/C19H20N4O3/c1-25-16-6-2-4-14(12-16)19(24)23-10-8-22(9-11-23)13-15-5-3-7-17-18(15)21-26-20-17/h2-7,12H,8-11,13H2,1H3
InChIKeyCHMUNQIPMMSUPN-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.19
Rot. Bonds4

About [4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone

[4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 56892331) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is [4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID56892331
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name[4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(Cc3cccc4nonc34)CC2)c1
InChIInChI=1S/C19H20N4O3/c1-25-16-6-2-4-14(12-16)19(24)23-10-8-22(9-11-23)13-15-5-3-7-17-18(15)21-26-20-17/h2-7,12H,8-11,13H2,1H3
InChIKeyCHMUNQIPMMSUPN-UHFFFAOYSA-N
XLogP2.19
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzo[c][1,2,5]oxadiazole-5-carboxamide
CID 11618408
[1-(2,1,3-Benzoxadiazol-5-ylmethyl)piperidin-3-yl](3,4-dimethoxyphenyl)methanone
CID 16189074
[1-(2,1,3-Benzoxadiazol-5-ylmethyl)piperidin-3-yl](4-methoxy-2-methylphenyl)methanone
CID 16190179
N-[4-[3-(2-Methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589129
N-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589131
N-[4-[4-(4-Methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589176
N-[4-[4-(3-Fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589378
[1-(2,1,3-Benzoxadiazol-5-ylmethyl)-3-piperidinyl](3-methoxyphenyl)methanone
CID 16187308
[1-(2,1,3-Benzoxadiazol-5-ylmethyl)piperidin-3-yl](3-isopropoxyphenyl)methanone
CID 16188175
[1-(2,1,3-Benzothiadiazol-5-ylmethyl)-3-piperidinyl](3-methoxyphenyl)methanone
CID 16188721
2-[4-(2,1,3-Benzoxadiazol-4-ylmethyl)-1-(3-methoxybenzyl)-2-piperazinyl]ethanol
CID 16189170
[1-(2,1,3-Benzoxadiazol-5-ylmethyl)-3-piperidinyl](3-fluoro-4-methoxyphenyl)methanone
CID 16189927

Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 56892331) is [4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(Cc3cccc4nonc34)CC2)c1.
What is the InChIKey of [4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is CHMUNQIPMMSUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-25-16-6-2-4-14(12-16)19(24)23-10-8-22(9-11-23)13-15-5-3-7-17-18(15)21-26-20-17/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-(2,1,3-benzoxadiazol-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 352.39 g/mol, XLogP of 2.19, 4 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-4-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 56892331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).