methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate

C21H26ClN3O3+2 — CID 7155492

IUPACmethyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H24ClN3O3/c1-28-21(27)17-7-8-18(22)19(13-17)23-20(26)15-25-11-9-24(10-12-25)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,23,26)/p+2
InChIKeyHYOGEDYQZJXHPP-UHFFFAOYSA-P
MW403.91 g/mol
LogP0.05
Rot. Bonds6

About methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate

methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate (PubChem CID 7155492) has the molecular formula C21H26ClN3O3+2 and a molecular weight of 403.91 g/mol. Its IUPAC name is methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate
PubChem CID7155492
Molecular FormulaC21H26ClN3O3+2
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Namemethyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)c1
InChIInChI=1S/C21H24ClN3O3/c1-28-21(27)17-7-8-18(22)19(13-17)23-20(26)15-25-11-9-24(10-12-25)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,23,26)/p+2
InChIKeyHYOGEDYQZJXHPP-UHFFFAOYSA-P
XLogP0.05
TPSA64.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 4-chloro-3-[[2-(2-phenylethylamino)acetyl]amino]benzoate
CID 108999940
N-(2-chlorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434222
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-phenylacetamide
CID 7473112
methyl 4-chloro-3-[(5-oxo-5-phenylpentanoyl)amino]benzoate
CID 110356123
methyl 2-[[2-[4-[(4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]benzoate
CID 9130065
6-(2-chloro-5-methoxycarbonylanilino)-6-oxohexanoic acid
CID 43579926
dimethyl 2-[(2-pyrrolidin-1-ium-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 8901831
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-(2,5-difluorophenyl)acetamide
CID 8902726
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate (CID 7155492) is methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CC[NH+](Cc3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate?
The InChIKey is HYOGEDYQZJXHPP-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H24ClN3O3/c1-28-21(27)17-7-8-18(22)19(13-17)23-20(26)15-25-11-9-24(10-12-25)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3,(H,23,26)/p+2.
What are the key properties of methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate?
methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate has a molecular weight of 403.91 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]-4-chlorobenzoate is sourced from PubChem (CID 7155492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).