methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate

C20H23FN2O3 — CID 23024318

IUPACmethyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C20H23FN2O3/c1-25-19-13-18(17(21)12-16(19)20(24)26-2)23-10-8-22(9-11-23)14-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyGYYAWMHJEARRBG-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.94
Rot. Bonds5

About methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate

methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate (PubChem CID 23024318) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate
PubChem CID23024318
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Namemethyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(N2CCN(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C20H23FN2O3/c1-25-19-13-18(17(21)12-16(19)20(24)26-2)23-10-8-22(9-11-23)14-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyGYYAWMHJEARRBG-UHFFFAOYSA-N
XLogP2.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate
CID 2974118
(4-benzylpiperazin-1-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 108989464
methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
CID 26382410
1-benzyl-4-(2,4-difluorophenyl)piperazine
CID 110454865
1-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)piperazine
CID 792533
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
1-benzyl-4-(4-bromo-2-fluorophenyl)piperazine
CID 130302892
4-(4-benzylpiperazin-1-yl)-3-methoxyaniline
CID 129452213
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
1-(2-fluorophenyl)-4-[(4-methoxy-3-nitrophenyl)methyl]piperazine
CID 87012524
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4-dimethoxybenzamide
CID 17336206

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate?
The IUPAC name of methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate (CID 23024318) is methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate.
What is the SMILES notation for methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate?
The canonical SMILES for methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate is COC(=O)c1cc(F)c(N2CCN(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate?
The InChIKey is GYYAWMHJEARRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-25-19-13-18(17(21)12-16(19)20(24)26-2)23-10-8-22(9-11-23)14-15-6-4-3-5-7-15/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate?
methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate has a molecular weight of 358.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzylpiperazin-1-yl)-5-fluoro-2-methoxybenzoate is sourced from PubChem (CID 23024318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).