[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C24H26N4O4 — CID 16619884

IUPAC[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)/C=C/c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C24H26N4O4/c1-2-27-13-15-28(16-14-27)19-9-7-18(8-10-19)25-22(29)17-31-24(30)12-11-23-26-20-5-3-4-6-21(20)32-23/h3-12H,2,13-17H2,1H3,(H,25,29)/b12-11+
InChIKeySOPKOHAPUDFCES-VAWYXSNFSA-N
MW434.50 g/mol
LogP3.16
Rot. Bonds7

About [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 16619884) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID16619884
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)/C=C/c3nc4ccccc4o3)cc2)CC1
InChIInChI=1S/C24H26N4O4/c1-2-27-13-15-28(16-14-27)19-9-7-18(8-10-19)25-22(29)17-31-24(30)12-11-23-26-20-5-3-4-6-21(20)32-23/h3-12H,2,13-17H2,1H3,(H,25,29)/b12-11+
InChIKeySOPKOHAPUDFCES-VAWYXSNFSA-N
XLogP3.16
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.16
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 43029355
[2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30128675
ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-fluorobenzoate
CID 16624616
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 16625383
ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate
CID 30128848
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 16624736
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 55488112
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 969221
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-(4-phenoxyphenoxy)acetamide
CID 26052735
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 16624569
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 16624535

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 16619884) is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is CCN1CCN(c2ccc(NC(=O)COC(=O)/C=C/c3nc4ccccc4o3)cc2)CC1.
What is the InChIKey of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is SOPKOHAPUDFCES-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-2-27-13-15-28(16-14-27)19-9-7-18(8-10-19)25-22(29)17-31-24(30)12-11-23-26-20-5-3-4-6-21(20)32-23/h3-12H,2,13-17H2,1H3,(H,25,29)/b12-11+.
What are the key properties of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 434.50 g/mol, XLogP of 3.16, 7 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] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 16619884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).