[2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride

C20H26ClN3O2 — CID 120740490

IUPAC[2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)c2noc3c2CCCC3)cc1.Cl
InChIInChI=1S/C20H25N3O2.ClH/c1-2-14-7-9-15(10-8-14)17-13-21-11-12-23(17)20(24)19-16-5-3-4-6-18(16)25-22-19;/h7-10,17,21H,2-6,11-13H2,1H3;1H
InChIKeyCBRVBESSNKJDCI-UHFFFAOYSA-N
MW375.90 g/mol
LogP3.32
Rot. Bonds3

About [2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride

[2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride (PubChem CID 120740490) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is [2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride
PubChem CID120740490
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name[2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride
SMILESCCc1ccc(C2CNCCN2C(=O)c2noc3c2CCCC3)cc1.Cl
InChIInChI=1S/C20H25N3O2.ClH/c1-2-14-7-9-15(10-8-14)17-13-21-11-12-23(17)20(24)19-16-5-3-4-6-18(16)25-22-19;/h7-10,17,21H,2-6,11-13H2,1H3;1H
InChIKeyCBRVBESSNKJDCI-UHFFFAOYSA-N
XLogP3.32
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride with MolForge

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Related Compounds

[2-(2-methoxyphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride
CID 120733590
4-[2-(4-ethylphenyl)piperazine-1-carbonyl]benzamide;hydrochloride
CID 120740508
[2-(4-ethylphenyl)piperazin-1-yl]-(3-methylfuran-2-yl)methanone;hydrochloride
CID 120740764
[2-(4-ethylphenyl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone;hydrochloride
CID 120741506
[2-(4-ethylphenyl)piperazin-1-yl]-imidazo[1,2-a]pyrazin-8-ylmethanone;dihydrochloride
CID 120741050
[2-(4-ethylphenyl)piperazin-1-yl]-(3-pyridin-2-yl-1,2-oxazol-5-yl)methanone;dihydrochloride
CID 120740792
[2-(4-ethylphenyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone;hydrochloride
CID 120741702
[2-(4-ethylphenyl)piperazin-1-yl]-(5-methylsulfanylfuran-2-yl)methanone;hydrochloride
CID 120741554
[2-(4-ethylphenyl)piperazin-1-yl]-thiophen-3-ylmethanone;hydrochloride
CID 120740518
cyclohexyl-[2-(4-ethylphenyl)piperazin-1-yl]methanone;hydrochloride
CID 120740582
4-[2-(4-ethylphenyl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide;hydrochloride
CID 120740299
1-[5-[2-(4-ethylphenyl)piperazine-1-carbonyl]thiophen-3-yl]ethanone;hydrochloride
CID 120741106

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride?
The IUPAC name of [2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride (CID 120740490) is [2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for [2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride?
The canonical SMILES for [2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride is CCc1ccc(C2CNCCN2C(=O)c2noc3c2CCCC3)cc1.Cl.
What is the InChIKey of [2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride?
The InChIKey is CBRVBESSNKJDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.ClH/c1-2-14-7-9-15(10-8-14)17-13-21-11-12-23(17)20(24)19-16-5-3-4-6-18(16)25-22-19;/h7-10,17,21H,2-6,11-13H2,1H3;1H.
What are the key properties of [2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride?
[2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride has a molecular weight of 375.90 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethylphenyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 120740490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).