6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one

C23H27N3O4 — CID 3079231

IUPAC6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(CCCC(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C23H27N3O4/c1-24-18-10-9-17(16-22(18)30-23(24)28)20(27)7-5-11-25-12-14-26(15-13-25)19-6-3-4-8-21(19)29-2/h3-4,6,8-10,16H,5,7,11-15H2,1-2H3
InChIKeyUYFOENPKWRFCLR-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.93
Rot. Bonds7

About 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one

6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 3079231) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID3079231
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCOc1ccccc1N1CCN(CCCC(=O)c2ccc3c(c2)oc(=O)n3C)CC1
InChIInChI=1S/C23H27N3O4/c1-24-18-10-9-17(16-22(18)30-23(24)28)20(27)7-5-11-25-12-14-26(15-13-25)19-6-3-4-8-21(19)29-2/h3-4,6,8-10,16H,5,7,11-15H2,1-2H3
InChIKeyUYFOENPKWRFCLR-UHFFFAOYSA-N
XLogP2.93
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one (CID 3079231) is 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one is COc1ccccc1N1CCN(CCCC(=O)c2ccc3c(c2)oc(=O)n3C)CC1.
What is the InChIKey of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is UYFOENPKWRFCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-24-18-10-9-17(16-22(18)30-23(24)28)20(27)7-5-11-25-12-14-26(15-13-25)19-6-3-4-8-21(19)29-2/h3-4,6,8-10,16H,5,7,11-15H2,1-2H3.
What are the key properties of 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one?
6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 409.49 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 3079231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).