[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

C27H29N3O8 — CID 16534388

IUPAC[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3cc(OC)c(OC)cc3NC(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C27H29N3O8/c1-34-19-8-6-18(7-9-19)29-10-12-30(13-11-29)25(31)17-38-27(33)20-15-23(35-2)24(36-3)16-21(20)28-26(32)22-5-4-14-37-22/h4-9,14-16H,10-13,17H2,1-3H3,(H,28,32)
InChIKeyINQRNWLHSSSJMP-UHFFFAOYSA-N
MW523.54 g/mol
LogP3.06
Rot. Bonds9

About [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (PubChem CID 16534388) has the molecular formula C27H29N3O8 and a molecular weight of 523.54 g/mol. Its IUPAC name is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
PubChem CID16534388
Molecular FormulaC27H29N3O8
Molecular Weight523.54 g/mol
Exact Mass523.20
IUPAC Name[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1ccc(N2CCN(C(=O)COC(=O)c3cc(OC)c(OC)cc3NC(=O)c3ccco3)CC2)cc1
InChIInChI=1S/C27H29N3O8/c1-34-19-8-6-18(7-9-19)29-10-12-30(13-11-29)25(31)17-38-27(33)20-15-23(35-2)24(36-3)16-21(20)28-26(32)22-5-4-14-37-22/h4-9,14-16H,10-13,17H2,1-3H3,(H,28,32)
InChIKeyINQRNWLHSSSJMP-UHFFFAOYSA-N
XLogP3.06
TPSA119.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.54
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] furan-2-carboxylate
CID 7378693
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 30758901
2-hydroxyethyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 24530674
[2-(carbamoylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534373
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2511354
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 3998206
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 2594758
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534370
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7260771
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534409
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-1-carboxylate
CID 7376507
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2627097

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The IUPAC name of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (CID 16534388) is [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is COc1ccc(N2CCN(C(=O)COC(=O)c3cc(OC)c(OC)cc3NC(=O)c3ccco3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The InChIKey is INQRNWLHSSSJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O8/c1-34-19-8-6-18(7-9-19)29-10-12-30(13-11-29)25(31)17-38-27(33)20-15-23(35-2)24(36-3)16-21(20)28-26(32)22-5-4-14-37-22/h4-9,14-16H,10-13,17H2,1-3H3,(H,28,32).
What are the key properties of [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate has a molecular weight of 523.54 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 16534388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).