methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate

C24H29N3O5 — CID 3163535

IUPACmethyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
SMILESCCc1ccc(OCC(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C24H29N3O5/c1-4-18-5-8-20(9-6-18)32-16-23(29)25-21-15-19(24(30)31-3)7-10-22(21)27-13-11-26(12-14-27)17(2)28/h5-10,15H,4,11-14,16H2,1-3H3,(H,25,29)
InChIKeyHCLPJBMGIDFFLM-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.72
Rot. Bonds7

About methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate

methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate (PubChem CID 3163535) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
PubChem CID3163535
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Namemethyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
SMILESCCc1ccc(OCC(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C24H29N3O5/c1-4-18-5-8-20(9-6-18)32-16-23(29)25-21-15-19(24(30)31-3)7-10-22(21)27-13-11-26(12-14-27)17(2)28/h5-10,15H,4,11-14,16H2,1-3H3,(H,25,29)
InChIKeyHCLPJBMGIDFFLM-UHFFFAOYSA-N
XLogP2.72
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-4-(4-ethylpiperazin-1-yl)benzoate
CID 4975408
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-4-ium-1-yl)benzoate
CID 7092448
N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-(4-ethylphenoxy)acetamide
CID 17117908
ethyl 4-(4-ethylpiperazin-1-yl)-3-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 17047082
2-(4-ethylphenoxy)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]acetamide
CID 3921183
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[2-(2-fluorophenoxy)acetyl]amino]benzoate
CID 17092179
methyl 3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 46515110
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-chlorophenoxy)acetamide
CID 17092284
N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-2-(4-methoxyphenoxy)acetamide
CID 17092281
methyl 3-(hexanoylamino)-4-(4-methylpiperazin-1-yl)benzoate
CID 17099072
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-(4-propanoylphenoxy)acetamide
CID 7551811
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylbenzoate
CID 806985

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate?
The IUPAC name of methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate (CID 3163535) is methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate is CCc1ccc(OCC(=O)Nc2cc(C(=O)OC)ccc2N2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate?
The InChIKey is HCLPJBMGIDFFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-4-18-5-8-20(9-6-18)32-16-23(29)25-21-15-19(24(30)31-3)7-10-22(21)27-13-11-26(12-14-27)17(2)28/h5-10,15H,4,11-14,16H2,1-3H3,(H,25,29).
What are the key properties of methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate?
methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate has a molecular weight of 439.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-acetylpiperazin-1-yl)-3-[[2-(4-ethylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 3163535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).