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

C23H27N3O6 — CID 55437017

IUPACdimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C23H27N3O6/c1-30-20-6-4-19(5-7-20)25-8-10-26(11-9-25)21(27)15-24-18-13-16(22(28)31-2)12-17(14-18)23(29)32-3/h4-7,12-14,24H,8-11,15H2,1-3H3
InChIKeyMOLAIBKUSLSOMN-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.03
Rot. Bonds7

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

dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate (PubChem CID 55437017) 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]-2-oxoethyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
PubChem CID55437017
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Namedimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C23H27N3O6/c1-30-20-6-4-19(5-7-20)25-8-10-26(11-9-25)21(27)15-24-18-13-16(22(28)31-2)12-17(14-18)23(29)32-3/h4-7,12-14,24H,8-11,15H2,1-3H3
InChIKeyMOLAIBKUSLSOMN-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'}

Analyze dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51183110
methyl 4-[[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]benzoate
CID 17407026
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 22198635
2-(4-fluoro-2-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18096733
2-(3,5-difluoro-4-methoxyanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 56502976
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(propylamino)ethanone
CID 60648289
2-(2-fluoro-4-methylanilino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 37479293
N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 56514662
3-methoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzamide
CID 9158911
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate (CID 55437017) is dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is MOLAIBKUSLSOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-30-20-6-4-19(5-7-20)25-8-10-26(11-9-25)21(27)15-24-18-13-16(22(28)31-2)12-17(14-18)23(29)32-3/h4-7,12-14,24H,8-11,15H2,1-3H3.
What are the key properties of dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]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]-2-oxoethyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55437017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).