methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate

C21H25N3O3 — CID 109002062

IUPACmethyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-21(26)18-7-9-19(10-8-18)22-15-20(25)24-13-11-23(12-14-24)16-17-5-3-2-4-6-17/h2-10,22H,11-16H2,1H3
InChIKeyOHUDCTCRKOBXMK-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.23
Rot. Bonds6

About methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate

methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate (PubChem CID 109002062) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
PubChem CID109002062
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-27-21(26)18-7-9-19(10-8-18)22-15-20(25)24-13-11-23(12-14-24)16-17-5-3-2-4-6-17/h2-10,22H,11-16H2,1H3
InChIKeyOHUDCTCRKOBXMK-UHFFFAOYSA-N
XLogP2.23
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

2-(4-acetylanilino)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002057
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
methyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17407026
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 108995454
methyl 4-[[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]amino]benzoate
CID 109004477
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461
1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]-2-anilinoethanone
CID 68841046
methyl N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112993880
methyl 4-[(2-morpholin-4-yl-2-oxoethyl)amino]benzoate
CID 26417352
methyl 4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzoate
CID 153322681
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
1-(4-benzylpiperazin-1-yl)-2-(3-chloroanilino)ethanone
CID 109002032

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate (CID 109002062) is methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is OHUDCTCRKOBXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-27-21(26)18-7-9-19(10-8-18)22-15-20(25)24-13-11-23(12-14-24)16-17-5-3-2-4-6-17/h2-10,22H,11-16H2,1H3.
What are the key properties of methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate?
methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 109002062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).