methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate

C23H27N3O4 — CID 45205001

IUPACmethyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CC2C(=O)NCCN2CCc2ccccc2)cc1
InChIInChI=1S/C23H27N3O4/c1-30-23(29)19-9-7-18(8-10-19)16-25-21(27)15-20-22(28)24-12-14-26(20)13-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3,(H,24,28)(H,25,27)
InChIKeyLVCINYULBAXGHE-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.52
Rot. Bonds8

About methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate (PubChem CID 45205001) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate
PubChem CID45205001
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Namemethyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CC2C(=O)NCCN2CCc2ccccc2)cc1
InChIInChI=1S/C23H27N3O4/c1-30-23(29)19-9-7-18(8-10-19)16-25-21(27)15-20-22(28)24-12-14-26(20)13-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3,(H,24,28)(H,25,27)
InChIKeyLVCINYULBAXGHE-UHFFFAOYSA-N
XLogP1.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate
CID 25461128
N-(2-methoxy-2-methylpropyl)-2-[(2S)-3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
CID 95727195
N-(2-methylsulfanylethyl)-2-[(2R)-3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
CID 26398297
N-[1-(methoxymethyl)cyclopentyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
CID 56911904
methyl 2-[(2S)-1-[2-(benzylamino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560174
N-(2-methylbutan-2-yl)-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
CID 56915595
N-cyclopentyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
CID 45180827
methyl 2-[(2R)-3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetate
CID 34534079
2-[(2S)-3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide
CID 42198802
N-[(5-methylpyrazin-2-yl)methyl]-2-[(2S)-3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
CID 42245676
2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]-N-(1-propylcyclopropyl)acetamide
CID 56912365
N-[(1-ethylimidazol-2-yl)methyl]-2-[(2R)-3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
CID 42197313

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate (CID 45205001) is methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CC2C(=O)NCCN2CCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate?
The InChIKey is LVCINYULBAXGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-30-23(29)19-9-7-18(8-10-19)16-25-21(27)15-20-22(28)24-12-14-26(20)13-11-17-5-3-2-4-6-17/h2-10,20H,11-16H2,1H3,(H,24,28)(H,25,27).
What are the key properties of methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate has a molecular weight of 409.49 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 45205001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).