[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

C27H37N3O5 — CID 16625247

IUPAC[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1OCC
InChIInChI=1S/C27H37N3O5/c1-4-7-18-34-24-13-8-21(19-25(24)33-6-3)27(32)35-20-26(31)28-22-9-11-23(12-10-22)30-16-14-29(5-2)15-17-30/h8-13,19H,4-7,14-18,20H2,1-3H3,(H,28,31)
InChIKeyIUDCKBLKHPUHIB-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.20
Rot. Bonds12

About [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (PubChem CID 16625247) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.

Molecular Properties

Compound Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
PubChem CID16625247
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1OCC
InChIInChI=1S/C27H37N3O5/c1-4-7-18-34-24-13-8-21(19-25(24)33-6-3)27(32)35-20-26(31)28-22-9-11-23(12-10-22)30-16-14-29(5-2)15-17-30/h8-13,19H,4-7,14-18,20H2,1-3H3,(H,28,31)
InChIKeyIUDCKBLKHPUHIB-UHFFFAOYSA-N
XLogP4.20
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 16624472
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] 4-butoxy-3-ethoxybenzoate
CID 27717588
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 16625588
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 16624569
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16556641
3-ethoxy-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-(2-phenoxyethoxy)benzamide
CID 42297313
[2-(3-acetylanilino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904218
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 42371527
[2-(cyclopropylamino)-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 2540841
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556829
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561915
[2-(4-ethoxyanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558714

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate (CID 16625247) is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate.
What is the SMILES notation for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The canonical SMILES for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is CCCCOc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCN(CC)CC3)cc2)cc1OCC.
What is the InChIKey of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
The InChIKey is IUDCKBLKHPUHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-4-7-18-34-24-13-8-21(19-25(24)33-6-3)27(32)35-20-26(31)28-22-9-11-23(12-10-22)30-16-14-29(5-2)15-17-30/h8-13,19H,4-7,14-18,20H2,1-3H3,(H,28,31).
What are the key properties of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate?
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate has a molecular weight of 483.61 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate is sourced from PubChem (CID 16625247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).