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

C29H31N3O3 — CID 53316459

IUPAC3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H31N3O3/c1-21-8-13-26-27(18-21)35-28(30-26)20-31-14-16-32(17-15-31)29(33)19-25(22-6-4-3-5-7-22)23-9-11-24(34-2)12-10-23/h3-13,18,25H,14-17,19-20H2,1-2H3
InChIKeySTLXCCZDCQSBKO-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.01
Rot. Bonds7

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

3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 53316459) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID53316459
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccc(C(CC(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)c2ccccc2)cc1
InChIInChI=1S/C29H31N3O3/c1-21-8-13-26-27(18-21)35-28(30-26)20-31-14-16-32(17-15-31)29(33)19-25(22-6-4-3-5-7-22)23-9-11-24(34-2)12-10-23/h3-13,18,25H,14-17,19-20H2,1-2H3
InChIKeySTLXCCZDCQSBKO-UHFFFAOYSA-N
XLogP5.01
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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BI 99179
CID 51346964
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CID 70030
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CID 70039
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
2-(2'-Methylphenyl)benzoxazole
CID 154899
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
Benzoxazole, 5-methyl-2-(4-methylphenyl)-
CID 85307
US11572366, Example 11
CID 129138000
3-(6-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 721026
2,5,6-Trimethylbenzoxazole
CID 87965

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one (CID 53316459) is 3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one is COc1ccc(C(CC(=O)N2CCN(Cc3nc4ccc(C)cc4o3)CC2)c2ccccc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is STLXCCZDCQSBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-21-8-13-26-27(18-21)35-28(30-26)20-31-14-16-32(17-15-31)29(33)19-25(22-6-4-3-5-7-22)23-9-11-24(34-2)12-10-23/h3-13,18,25H,14-17,19-20H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one?
3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 469.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-[4-[(6-methyl-1,3-benzoxazol-2-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 53316459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).