3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one

C29H31N3O3 — CID 56597025

IUPAC3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one
SMILESCCC(C)C(=O)n1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C29H31N3O3/c1-3-21(2)28(33)32-26-14-8-13-25(27(26)35-29(32)34)31-17-15-30(16-18-31)20-22-9-7-12-24(19-22)23-10-5-4-6-11-23/h4-14,19,21H,3,15-18,20H2,1-2H3
InChIKeyVEXLPAGZJYDRDL-UHFFFAOYSA-N
MW469.59 g/mol
LogP5.27
Rot. Bonds6

About 3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one

3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one (PubChem CID 56597025) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one
PubChem CID56597025
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one
SMILESCCC(C)C(=O)n1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21
InChIInChI=1S/C29H31N3O3/c1-3-21(2)28(33)32-26-14-8-13-25(27(26)35-29(32)34)31-17-15-30(16-18-31)20-22-9-7-12-24(19-22)23-10-5-4-6-11-23/h4-14,19,21H,3,15-18,20H2,1-2H3
InChIKeyVEXLPAGZJYDRDL-UHFFFAOYSA-N
XLogP5.27
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

3-(hydroxymethyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one;methane
CID 160831284
3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one
CID 123607899
2,4-dimethylpentan-2-yl [2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl carbonate
CID 134605980
[2-oxo-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-3-yl]methyl 3-ethyloctanoate
CID 134599405
4-methyl-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 90838341
but-2-enedioic acid;1-phenyl-4-[(3-phenylphenyl)methyl]piperazine
CID 70248909
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine
CID 10873075
1-benzyl-4-(2-butan-2-ylphenyl)piperazine
CID 143140326
3-[(2S)-2-methylpent-4-enoyl]-1,3-benzoxazol-2-one
CID 134945542
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
N-butan-2-yl-3-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42850796
4-[(3-phenylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 75470875

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one (CID 56597025) is 3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one is CCC(C)C(=O)n1c(=O)oc2c(N3CCN(Cc4cccc(-c5ccccc5)c4)CC3)cccc21.
What is the InChIKey of 3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one?
The InChIKey is VEXLPAGZJYDRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-3-21(2)28(33)32-26-14-8-13-25(27(26)35-29(32)34)31-17-15-30(16-18-31)20-22-9-7-12-24(19-22)23-10-5-4-6-11-23/h4-14,19,21H,3,15-18,20H2,1-2H3.
What are the key properties of 3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one?
3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one has a molecular weight of 469.59 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbutanoyl)-7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 56597025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).