2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide

C28H38N6O2 — CID 55462140

IUPAC2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C28H38N6O2/c1-2-12-29-27(35)22-32-13-15-33(16-14-32)23-28(36)30-25-8-10-26(11-9-25)34-19-17-31(18-20-34)21-24-6-4-3-5-7-24/h2-11H,1,12-23H2,(H,29,35)(H,30,36)
InChIKeyLWRIFLLOPFXHEI-UHFFFAOYSA-N
MW490.65 g/mol
LogP1.87
Rot. Bonds10

About 2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide

2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide (PubChem CID 55462140) has the molecular formula C28H38N6O2 and a molecular weight of 490.65 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
PubChem CID55462140
Molecular FormulaC28H38N6O2
Molecular Weight490.65 g/mol
Exact Mass490.31
IUPAC Name2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1CCN(CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)CC1
InChIInChI=1S/C28H38N6O2/c1-2-12-29-27(35)22-32-13-15-33(16-14-32)23-28(36)30-25-8-10-26(11-9-25)34-19-17-31(18-20-34)21-24-6-4-3-5-7-24/h2-11H,1,12-23H2,(H,29,35)(H,30,36)
InChIKeyLWRIFLLOPFXHEI-UHFFFAOYSA-N
XLogP1.87
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.65
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]-N-phenylbenzamide
CID 30662190
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-[(2S)-2-methylmorpholin-4-yl]acetamide
CID 30253772
2-(4-benzylpiperazin-1-yl)-N-(4-fluorophenyl)acetamide
CID 847262
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 42311249
2-[[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 26579098
N-[4-[4-(4-benzylpiperazin-1-yl)anilino]-4-oxobutyl]cyclopropanecarboxamide
CID 55649863
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583
4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-N-methylbenzamide
CID 55409462
2-[4-(4-aminophenyl)piperazin-1-yl]-N-(4-anilinophenyl)acetamide
CID 57188143
N-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46669454
methyl 4-[[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]methyl]benzoate
CID 46516315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide (CID 55462140) is 2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide is C=CCNC(=O)CN1CCN(CC(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)CC1.
What is the InChIKey of 2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide?
The InChIKey is LWRIFLLOPFXHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O2/c1-2-12-29-27(35)22-32-13-15-33(16-14-32)23-28(36)30-25-8-10-26(11-9-25)34-19-17-31(18-20-34)21-24-6-4-3-5-7-24/h2-11H,1,12-23H2,(H,29,35)(H,30,36).
What are the key properties of 2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide?
2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide has a molecular weight of 490.65 g/mol, XLogP of 1.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 55462140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).