[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate

C23H29N3O4 — CID 16625588

IUPAC[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)c3ccc(C)c(OC)c3)cc2)CC1
InChIInChI=1S/C23H29N3O4/c1-4-25-11-13-26(14-12-25)20-9-7-19(8-10-20)24-22(27)16-30-23(28)18-6-5-17(2)21(15-18)29-3/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,27)
InChIKeyOSKVETBMXJLWNM-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.94
Rot. Bonds7

About [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate

[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate (PubChem CID 16625588) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
PubChem CID16625588
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
SMILESCCN1CCN(c2ccc(NC(=O)COC(=O)c3ccc(C)c(OC)c3)cc2)CC1
InChIInChI=1S/C23H29N3O4/c1-4-25-11-13-26(14-12-25)20-9-7-19(8-10-20)24-22(27)16-30-23(28)18-6-5-17(2)21(15-18)29-3/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,27)
InChIKeyOSKVETBMXJLWNM-UHFFFAOYSA-N
XLogP2.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-chlorobenzoate
CID 16624569
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 16625247
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 16624353
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-fluoro-4-methylbenzoate
CID 40678642
2-(4-chloro-3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 21216589
2-(3,5-dimethylphenoxy)-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 2950672
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 16624736
[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
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 16624970
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 16625061

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
The IUPAC name of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate (CID 16625588) is [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate.
What is the SMILES notation for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
The canonical SMILES for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate is CCN1CCN(c2ccc(NC(=O)COC(=O)c3ccc(C)c(OC)c3)cc2)CC1.
What is the InChIKey of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
The InChIKey is OSKVETBMXJLWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-4-25-11-13-26(14-12-25)20-9-7-19(8-10-20)24-22(27)16-30-23(28)18-6-5-17(2)21(15-18)29-3/h5-10,15H,4,11-14,16H2,1-3H3,(H,24,27).
What are the key properties of [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate has a molecular weight of 411.50 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate is sourced from PubChem (CID 16625588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).