(4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

C23H27N3O4 — CID 3240650

IUPAC(4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1cccc(C2=NOC(C(=O)N3CCN(Cc4ccccc4)CC3)C2)c1OC
InChIInChI=1S/C23H27N3O4/c1-28-20-10-6-9-18(22(20)29-2)19-15-21(30-24-19)23(27)26-13-11-25(12-14-26)16-17-7-4-3-5-8-17/h3-10,21H,11-16H2,1-2H3
InChIKeyDUAVUBPTAGPTQZ-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.54
Rot. Bonds6

About (4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone

(4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (PubChem CID 3240650) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
PubChem CID3240650
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name(4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
SMILESCOc1cccc(C2=NOC(C(=O)N3CCN(Cc4ccccc4)CC3)C2)c1OC
InChIInChI=1S/C23H27N3O4/c1-28-20-10-6-9-18(22(20)29-2)19-15-21(30-24-19)23(27)26-13-11-25(12-14-26)16-17-7-4-3-5-8-17/h3-10,21H,11-16H2,1-2H3
InChIKeyDUAVUBPTAGPTQZ-UHFFFAOYSA-N
XLogP2.54
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3245926
4-{[3-(3,4-Dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}morpholine
CID 3237717
(3aR,6aS)-5-benzyl-3-(2,3-dimethoxyphenyl)-3aH-pyrrolo[3,4-d][1,2]oxazole-4,6(5H,6aH)-dione
CID 665965
Ethyl 4-{[3-(2,5-dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}piperazine-1-carboxylate
CID 3235635
1-{[3-(3,4-Dimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}azepane
CID 3237114
N-(4-fluorobenzyl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydroisoxazole-5-carboxamide
CID 3237190
4-{[3-(3,4,5-Trimethoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}morpholine
CID 3242700
3-(3,4-dimethoxyphenyl)-N-(4-fluorobenzyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 3244178
6-(3,4-Dimethoxyphenyl)-2-[4-(morpholinomethyl)benzyl]-4,5-dihydropyridazin-3(2H)-one
CID 46227305
Ethyl 4-{[3-(2-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]carbonyl}piperazine-1-carboxylate
CID 3244638
3,4-dihydro-1H-isoquinolin-2-yl-[3-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone
CID 5307146
N-benzyl-3-(4-methoxyphenyl)-N-methyl-4,5-dihydroisoxazole-5-carboxamide
CID 6622836

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone (CID 3240650) is (4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is COc1cccc(C2=NOC(C(=O)N3CCN(Cc4ccccc4)CC3)C2)c1OC.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
The InChIKey is DUAVUBPTAGPTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-28-20-10-6-9-18(22(20)29-2)19-15-21(30-24-19)23(27)26-13-11-25(12-14-26)16-17-7-4-3-5-8-17/h3-10,21H,11-16H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone?
(4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone has a molecular weight of 409.49 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[3-(2,3-dimethoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanone is sourced from PubChem (CID 3240650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).