5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one

C21H23N3O3 — CID 53067164

IUPAC5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc21
InChIInChI=1S/C21H23N3O3/c1-2-24-18-14-17(8-9-19(18)27-21(24)26)20(25)23-12-10-22(11-13-23)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyKRJBHWNAIYQIIE-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.57
Rot. Bonds4

About 5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one

5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one (PubChem CID 53067164) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one
PubChem CID53067164
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one
SMILESCCn1c(=O)oc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc21
InChIInChI=1S/C21H23N3O3/c1-2-24-18-14-17(8-9-19(18)27-21(24)26)20(25)23-12-10-22(11-13-23)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3
InChIKeyKRJBHWNAIYQIIE-UHFFFAOYSA-N
XLogP2.57
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-5-(4-phenylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
CID 53067148
ethyl 1-(3-benzyl-2-oxo-1,3-benzoxazole-5-carbonyl)piperidine-4-carboxylate
CID 20955907
7-(4-benzylpiperazine-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27671511
2-[2-oxo-5-(piperidine-1-carbonyl)-1,3-benzoxazol-3-yl]acetic acid
CID 20956124
(4-benzylpiperazin-1-yl)-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 110765233
(1-benzyl-2,3-dimethylindol-5-yl)-(4-benzylpiperazin-1-yl)methanone
CID 1040631
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
5-(4-benzylpiperazine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692320
(4-benzylpiperazin-1-yl)-(3-ethyl-4-methoxyphenyl)methanone
CID 23766923
3-benzyl-2-oxo-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 53067044
4-(4-benzylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 110600792
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one?
The IUPAC name of 5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one (CID 53067164) is 5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one is CCn1c(=O)oc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc21.
What is the InChIKey of 5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one?
The InChIKey is KRJBHWNAIYQIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-2-24-18-14-17(8-9-19(18)27-21(24)26)20(25)23-12-10-22(11-13-23)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one?
5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one has a molecular weight of 365.43 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 53067164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).