3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate

C21H21N2O6- — CID 2050617

IUPAC3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate
SMILESCOc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(C(=O)[O-])c3)CC2)cc1
InChIInChI=1S/C21H22N2O6/c1-28-17-5-7-18(8-6-17)29-14-19(24)22-9-11-23(12-10-22)20(25)15-3-2-4-16(13-15)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27)/p-1
InChIKeyKLUZSMBQPUHYDM-UHFFFAOYSA-M
MW397.41 g/mol
LogP0.42
Rot. Bonds6

About 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate

3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate (PubChem CID 2050617) has the molecular formula C21H21N2O6- and a molecular weight of 397.41 g/mol. Its IUPAC name is 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Name3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate
PubChem CID2050617
Molecular FormulaC21H21N2O6-
Molecular Weight397.41 g/mol
Exact Mass397.14
IUPAC Name3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate
SMILESCOc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(C(=O)[O-])c3)CC2)cc1
InChIInChI=1S/C21H22N2O6/c1-28-17-5-7-18(8-6-17)29-14-19(24)22-9-11-23(12-10-22)20(25)15-3-2-4-16(13-15)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27)/p-1
InChIKeyKLUZSMBQPUHYDM-UHFFFAOYSA-M
XLogP0.42
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzonitrile
CID 110365981
2-(4-bromophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 38046701
2-(4-chlorophenoxy)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 1074737
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
2-(4-methoxyphenoxy)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethanone
CID 2877882
2-(4-methoxyphenoxy)-1-[4-(4-phenylbenzoyl)piperazin-1-yl]ethanone
CID 2877986
4-[4-[2-(3-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoate
CID 2050328
2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 36629430
2-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050601
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 171154720
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1072053
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 32521070

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate?
The IUPAC name of 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate (CID 2050617) is 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate.
What is the SMILES notation for 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate?
The canonical SMILES for 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate is COc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(C(=O)[O-])c3)CC2)cc1.
What is the InChIKey of 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate?
The InChIKey is KLUZSMBQPUHYDM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N2O6/c1-28-17-5-7-18(8-6-17)29-14-19(24)22-9-11-23(12-10-22)20(25)15-3-2-4-16(13-15)21(26)27/h2-8,13H,9-12,14H2,1H3,(H,26,27)/p-1.
What are the key properties of 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate?
3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate has a molecular weight of 397.41 g/mol, XLogP of 0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-methoxyphenoxy)acetyl]piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 2050617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).