methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate

C20H22FN3O3 — CID 31628376

IUPACmethyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C20H22FN3O3/c1-27-20(26)15-5-4-6-16(13-15)22-19(25)14-23-9-11-24(12-10-23)18-8-3-2-7-17(18)21/h2-8,13H,9-12,14H2,1H3,(H,22,25)
InChIKeyRNDMUTQJWQQORL-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.37
Rot. Bonds5

About methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate

methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 31628376) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate
PubChem CID31628376
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Namemethyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN2CCN(c3ccccc3F)CC2)c1
InChIInChI=1S/C20H22FN3O3/c1-27-20(26)15-5-4-6-16(13-15)22-19(25)14-23-9-11-24(12-10-23)18-8-3-2-7-17(18)21/h2-8,13H,9-12,14H2,1H3,(H,22,25)
InChIKeyRNDMUTQJWQQORL-UHFFFAOYSA-N
XLogP2.37
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109029946
N-(3-ethylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 36846051
N-(3-acetylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]propanamide
CID 109029942
N-(4-acetylphenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide;hydrochloride
CID 171668840
N-(2,6-difluorophenyl)-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 27150835
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 26382499
methyl 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109029947
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-acetamidobenzoate
CID 9483749
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3876207
3-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)propanamide
CID 771783
methyl 3-[3-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]benzoate
CID 109027365
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 5066273

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate (CID 31628376) is methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN2CCN(c3ccccc3F)CC2)c1.
What is the InChIKey of methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is RNDMUTQJWQQORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-27-20(26)15-5-4-6-16(13-15)22-19(25)14-23-9-11-24(12-10-23)18-8-3-2-7-17(18)21/h2-8,13H,9-12,14H2,1H3,(H,22,25).
What are the key properties of methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate?
methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 371.41 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 31628376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).