3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate

C25H30N2O5 — CID 17079792

IUPAC3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C25H30N2O5/c1-18(2)12-15-31-23(28)16-21-24(29)26-13-14-27(21)25(30)20-10-6-7-11-22(20)32-17-19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3,(H,26,29)
InChIKeyCGUUEUGJOUGIBX-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.19
Rot. Bonds9

About 3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate

3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate (PubChem CID 17079792) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is 3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate
PubChem CID17079792
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1OCc1ccccc1
InChIInChI=1S/C25H30N2O5/c1-18(2)12-15-31-23(28)16-21-24(29)26-13-14-27(21)25(30)20-10-6-7-11-22(20)32-17-19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3,(H,26,29)
InChIKeyCGUUEUGJOUGIBX-UHFFFAOYSA-N
XLogP3.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate
CID 4946395
3-methylbutyl 2-[1-(2-butoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17079785
benzyl 2-[1-[2-(2-methylpropoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 4945449
2-methylpropyl 2-[3-oxo-1-[2-(2-phenylethoxy)benzoyl]piperazin-2-yl]acetate
CID 19628199
3-phenylpropyl 2-[1-[2-(2-ethoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17122760
butyl 2-[(2R)-1-(2-ethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 9298216
propyl 2-[(2R)-3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 9232310
2-phenoxyethyl 2-[3-oxo-1-(2-pentoxybenzoyl)piperazin-2-yl]acetate
CID 4946675
2-phenylethyl 2-[1-[3-(3-methylbutoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 4981763
decyl 2-[1-[2-(2-ethoxyethoxy)benzoyl]-3-oxopiperazin-2-yl]acetate
CID 17122807
2-phenylethyl 2-[1-(2,4-dimethoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 54790619
butan-2-yl 2-[1-(2-methoxybenzoyl)-3-oxopiperazin-2-yl]acetate
CID 17096892

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate (CID 17079792) is 3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate is CC(C)CCOC(=O)CC1C(=O)NCCN1C(=O)c1ccccc1OCc1ccccc1.
What is the InChIKey of 3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate?
The InChIKey is CGUUEUGJOUGIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-18(2)12-15-31-23(28)16-21-24(29)26-13-14-27(21)25(30)20-10-6-7-11-22(20)32-17-19-8-4-3-5-9-19/h3-11,18,21H,12-17H2,1-2H3,(H,26,29).
What are the key properties of 3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate?
3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate has a molecular weight of 438.52 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[3-oxo-1-(2-phenylmethoxybenzoyl)piperazin-2-yl]acetate is sourced from PubChem (CID 17079792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).