2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

C20H21N3O2 — CID 110771798

IUPAC2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)Cc3ccc4ncoc4c3)CC2)c1
InChIInChI=1S/C20H21N3O2/c1-15-3-2-4-17(11-15)22-7-9-23(10-8-22)20(24)13-16-5-6-18-19(12-16)25-14-21-18/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyBMEUIULHMVPNNN-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.03
Rot. Bonds3

About 2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 110771798) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID110771798
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)Cc3ccc4ncoc4c3)CC2)c1
InChIInChI=1S/C20H21N3O2/c1-15-3-2-4-17(11-15)22-7-9-23(10-8-22)20(24)13-16-5-6-18-19(12-16)25-14-21-18/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyBMEUIULHMVPNNN-UHFFFAOYSA-N
XLogP3.03
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzoxazol-6-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110802161
2-(1,3-benzoxazol-6-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 110771800
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110774399
2-(1,3-benzoxazol-6-yl)-1-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethanone
CID 110801713
3-(2-methyl-1,3-benzoxazol-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 110390612
3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]benzonitrile
CID 113080956
1-[4-(3-methylphenyl)piperazin-1-yl]-2-(1,3-thiazol-4-yl)ethanone
CID 110854166
2-chloro-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 4741226
2-(1,3-benzoxazol-6-yl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 110771791
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 113081387
2-amino-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119837589
5-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]-1H-pyridin-2-one
CID 110735976

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 110771798) is 2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)Cc3ccc4ncoc4c3)CC2)c1.
What is the InChIKey of 2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is BMEUIULHMVPNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-15-3-2-4-17(11-15)22-7-9-23(10-8-22)20(24)13-16-5-6-18-19(12-16)25-14-21-18/h2-6,11-12,14H,7-10,13H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 335.41 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-6-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 110771798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).