dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

C23H27N3O6 — CID 22198635

IUPACdimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C23H27N3O6/c1-30-20-6-4-19(5-7-20)26-10-8-25(9-11-26)15-21(27)24-18-13-16(22(28)31-2)12-17(14-18)23(29)32-3/h4-7,12-14H,8-11,15H2,1-3H3,(H,24,27)
InChIKeyFYVBWOPLLLSLAY-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.03
Rot. Bonds7

About dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 22198635) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID22198635
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Namedimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C23H27N3O6/c1-30-20-6-4-19(5-7-20)26-10-8-25(9-11-26)15-21(27)24-18-13-16(22(28)31-2)12-17(14-18)23(29)32-3/h4-7,12-14H,8-11,15H2,1-3H3,(H,24,27)
InChIKeyFYVBWOPLLLSLAY-UHFFFAOYSA-N
XLogP2.03
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 1374681
N-(3-acetylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 7935502
4-[4-[2-(4-methoxyanilino)-2-oxoethyl]piperazin-1-yl]benzoic acid
CID 20680478
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 863788
N-(3,4-dimethylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide;dihydrochloride
CID 17132212
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 18126812
dimethyl 5-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 18292355
2-[4-(4-methoxyphenyl)piperazin-1-yl]acetohydrazide
CID 2755809
N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 2655404
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
CID 55437017
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 1443713
N-(4-methoxyphenyl)-2-[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]acetamide
CID 171998493

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (CID 22198635) is dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is FYVBWOPLLLSLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-30-20-6-4-19(5-7-20)26-10-8-25(9-11-26)15-21(27)24-18-13-16(22(28)31-2)12-17(14-18)23(29)32-3/h4-7,12-14H,8-11,15H2,1-3H3,(H,24,27).
What are the key properties of dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 441.48 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 22198635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).