N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide

C25H33N3O3 — CID 9271077

IUPACN-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCc1cccc(N2CCN(C(=O)[C@@H](NC(=O)COc3ccccc3)C(C)C)CC2)c1C
InChIInChI=1S/C25H33N3O3/c1-18(2)24(26-23(29)17-31-21-10-6-5-7-11-21)25(30)28-15-13-27(14-16-28)22-12-8-9-19(3)20(22)4/h5-12,18,24H,13-17H2,1-4H3,(H,26,29)/t24-/m0/s1
InChIKeyPPOURVOKHFCMPY-DEOSSOPVSA-N
MW423.56 g/mol
LogP3.17
Rot. Bonds7

About N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide

N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide (PubChem CID 9271077) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
PubChem CID9271077
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC NameN-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide
SMILESCc1cccc(N2CCN(C(=O)[C@@H](NC(=O)COc3ccccc3)C(C)C)CC2)c1C
InChIInChI=1S/C25H33N3O3/c1-18(2)24(26-23(29)17-31-21-10-6-5-7-11-21)25(30)28-15-13-27(14-16-28)22-12-8-9-19(3)20(22)4/h5-12,18,24H,13-17H2,1-4H3,(H,26,29)/t24-/m0/s1
InChIKeyPPOURVOKHFCMPY-DEOSSOPVSA-N
XLogP3.17
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-3-methyl-1-[4-(2-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 29220848
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 7661767
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7997587
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 40652874
N-[(2S)-3-methyl-1-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-1-oxobutan-2-yl]-2-phenoxyacetamide
CID 38711405
[(2S,3S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 7918845
[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]urea
CID 4282020
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 2109061
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 45286233
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide (CID 9271077) is N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide is Cc1cccc(N2CCN(C(=O)[C@@H](NC(=O)COc3ccccc3)C(C)C)CC2)c1C.
What is the InChIKey of N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
The InChIKey is PPOURVOKHFCMPY-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-18(2)24(26-23(29)17-31-21-10-6-5-7-11-21)25(30)28-15-13-27(14-16-28)22-12-8-9-19(3)20(22)4/h5-12,18,24H,13-17H2,1-4H3,(H,26,29)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide?
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide has a molecular weight of 423.56 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenoxyacetamide is sourced from PubChem (CID 9271077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).