methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate

C21H26N2O2 — CID 5009939

IUPACmethyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-25-21(24)20-9-7-19(8-10-20)17-23-15-13-22(14-16-23)12-11-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3
InChIKeyFEFNFOXUYBIBLP-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.83
Rot. Bonds6

About methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate

methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate (PubChem CID 5009939) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
PubChem CID5009939
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Namemethyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-25-21(24)20-9-7-19(8-10-20)17-23-15-13-22(14-16-23)12-11-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3
InChIKeyFEFNFOXUYBIBLP-UHFFFAOYSA-N
XLogP2.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzamide
CID 34947002
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(4-ethenylpiperazin-1-yl)methyl]benzoate
CID 129109029
methyl 4-[[4-(2-phenoxypropyl)piperazin-1-yl]methyl]benzoate
CID 54506508
ethyl 4-[2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]benzoate
CID 11989461
methyl 4-[[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 109002062
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-(2-phenylethyl)piperidine-4-carboxylate
CID 23724015
methyl 4-[3-[(1-benzylpiperidin-4-yl)methylamino]-3-hydroxypropyl]benzoate
CID 162356120
methyl 4-[N-phenyl-C-[4-(2-phenylethyl)-1,4-diazepan-1-yl]carbonimidoyl]benzoate
CID 10114221
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate (CID 5009939) is methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is FEFNFOXUYBIBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-25-21(24)20-9-7-19(8-10-20)17-23-15-13-22(14-16-23)12-11-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3.
What are the key properties of methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate?
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 338.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 5009939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).