butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate

C24H29ClN2O4 — CID 22264816

IUPACbutyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCCCCOC(=O)c1ccccc1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClN2O4/c1-2-3-16-30-24(29)21-6-4-5-7-22(21)31-18-23(28)27-14-12-26(13-15-27)17-19-8-10-20(25)11-9-19/h4-11H,2-3,12-18H2,1H3
InChIKeyLMOWYEAXWNYMAL-UHFFFAOYSA-N
MW444.96 g/mol
LogP4.02
Rot. Bonds9

About butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate

butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 22264816) has the molecular formula C24H29ClN2O4 and a molecular weight of 444.96 g/mol. Its IUPAC name is butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namebutyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
PubChem CID22264816
Molecular FormulaC24H29ClN2O4
Molecular Weight444.96 g/mol
Exact Mass444.18
IUPAC Namebutyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCCCCOC(=O)c1ccccc1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H29ClN2O4/c1-2-3-16-30-24(29)21-6-4-5-7-22(21)31-18-23(28)27-14-12-26(13-15-27)17-19-8-10-20(25)11-9-19/h4-11H,2-3,12-18H2,1H3
InChIKeyLMOWYEAXWNYMAL-UHFFFAOYSA-N
XLogP4.02
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate
CID 22264628
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 55479799
2-(3-amino-2-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264376
2-(2-amino-3-methylphenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264286
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 22265251
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 22264972
2-(4-chloronaphthalen-1-yl)oxy-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 54158634
1-(4-benzylpiperazin-1-yl)-2-(2-ethylphenoxy)ethanone
CID 2476156
2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-6-fluorobenzoic acid
CID 22264040
2-(4-chlorophenyl)-1-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108568635
2-(2-methylphenoxy)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297256
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate (CID 22264816) is butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate is CCCCOC(=O)c1ccccc1OCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is LMOWYEAXWNYMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O4/c1-2-3-16-30-24(29)21-6-4-5-7-22(21)31-18-23(28)27-14-12-26(13-15-27)17-19-8-10-20(25)11-9-19/h4-11H,2-3,12-18H2,1H3.
What are the key properties of butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate?
butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 444.96 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 22264816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).