6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride

C20H22ClN3O3 — CID 53387984

IUPAC6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride
SMILESCl.O=C(CN1CCN(Cc2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C20H21N3O3.ClH/c24-18(16-6-7-17-19(12-16)26-20(25)21-17)14-23-10-8-22(9-11-23)13-15-4-2-1-3-5-15;/h1-7,12H,8-11,13-14H2,(H,21,25);1H
InChIKeySBILOIZXHJBVJC-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.54
Rot. Bonds5

About 6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride

6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride (PubChem CID 53387984) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride.

Molecular Properties

Compound Name6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride
PubChem CID53387984
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride
SMILESCl.O=C(CN1CCN(Cc2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C20H21N3O3.ClH/c24-18(16-6-7-17-19(12-16)26-20(25)21-17)14-23-10-8-22(9-11-23)13-15-4-2-1-3-5-15;/h1-7,12H,8-11,13-14H2,(H,21,25);1H
InChIKeySBILOIZXHJBVJC-UHFFFAOYSA-N
XLogP2.54
TPSA69.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 171668811
6-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3H-1,3-benzoxazol-2-one
CID 8852152
6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141
1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride
CID 86606198
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
2-[4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazin-1-yl]-N-phenylpropanamide
CID 91135102
(3,5-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate;hydrochloride
CID 78357775
6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one
CID 24835581
3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one
CID 158792804
5-(4-benzylpiperazine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692320
(3,4-dichlorophenyl)methyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25265309
6-[3-[4-(3-indol-1-ylpropanoyl)piperazin-1-yl]propanoyl]-3H-1,3-benzoxazol-2-one
CID 66598645

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride?
The IUPAC name of 6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride (CID 53387984) is 6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride.
What is the SMILES notation for 6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride?
The canonical SMILES for 6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride is Cl.O=C(CN1CCN(Cc2ccccc2)CC1)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride?
The InChIKey is SBILOIZXHJBVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3.ClH/c24-18(16-6-7-17-19(12-16)26-20(25)21-17)14-23-10-8-22(9-11-23)13-15-4-2-1-3-5-15;/h1-7,12H,8-11,13-14H2,(H,21,25);1H.
What are the key properties of 6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride?
6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride has a molecular weight of 387.87 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride is sourced from PubChem (CID 53387984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).