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

C22H26FN3O3 — CID 22195938

IUPACethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H26FN3O3/c1-2-29-22(28)18-5-9-20(10-6-18)24-21(27)16-26-13-11-25(12-14-26)15-17-3-7-19(23)8-4-17/h3-10H,2,11-16H2,1H3,(H,24,27)
InChIKeySGLSQCIZXSOGQP-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.76
Rot. Bonds7

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

ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 22195938) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
PubChem CID22195938
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Nameethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H26FN3O3/c1-2-29-22(28)18-5-9-20(10-6-18)24-21(27)16-26-13-11-25(12-14-26)15-17-3-7-19(23)8-4-17/h3-10H,2,11-16H2,1H3,(H,24,27)
InChIKeySGLSQCIZXSOGQP-UHFFFAOYSA-N
XLogP2.76
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195926
ethyl 4-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 9257552
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate
CID 171701426
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
ethyl 4-[[2-[5-[(4-methylphenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]benzoate
CID 20921442
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195442
N-(4-ethylphenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9436150
N-(4-methoxyphenyl)-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 9129962
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]oxyacetyl]amino]benzoate
CID 7759306
ethyl 6-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carbonyl]-2-methylpyridine-3-carboxylate
CID 55600898
ethyl 4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
CID 92678317

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate (CID 22195938) is ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is SGLSQCIZXSOGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-2-29-22(28)18-5-9-20(10-6-18)24-21(27)16-26-13-11-25(12-14-26)15-17-3-7-19(23)8-4-17/h3-10H,2,11-16H2,1H3,(H,24,27).
What are the key properties of ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 399.47 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 22195938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).