N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide

C21H29N5O4 — CID 16653833

IUPACN-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
SMILESCCc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)cc1
InChIInChI=1S/C21H29N5O4/c1-2-16-3-5-17(6-4-16)23-19(28)13-18-21(30)22-7-8-26(18)20(29)14-24-9-11-25(15-27)12-10-24/h3-6,15,18H,2,7-14H2,1H3,(H,22,30)(H,23,28)
InChIKeyREFBEKGVVSPMBH-UHFFFAOYSA-N
MW415.49 g/mol
LogP-0.32
Rot. Bonds7

About N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide

N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide (PubChem CID 16653833) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
PubChem CID16653833
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC NameN-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
SMILESCCc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)cc1
InChIInChI=1S/C21H29N5O4/c1-2-16-3-5-17(6-4-16)23-19(28)13-18-21(30)22-7-8-26(18)20(29)14-24-9-11-25(15-27)12-10-24/h3-6,15,18H,2,7-14H2,1H3,(H,22,30)(H,23,28)
InChIKeyREFBEKGVVSPMBH-UHFFFAOYSA-N
XLogP-0.32
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-[(2S)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29111514
2-[(2R)-1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(4-fluorophenyl)acetamide
CID 29111560
N-(4-fluorophenyl)-2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 17039233
N-(4-fluorophenyl)-2-[(2R)-1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29044636
2-[1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(4-methylphenyl)acetamide
CID 16653918
ethyl 4-[[2-[1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetyl]amino]benzoate
CID 43832296
2-[(2R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-phenylacetamide
CID 51625364
ethyl 4-[2-[(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 29111786
N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 30468523
N-(4-bromophenyl)-2-[3-oxo-1-[2-(4-phenylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 16653835
N-(4-acetamidophenyl)-2-[3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 17039250
N-(4-acetamidophenyl)-2-[1-[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 43864608

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide (CID 16653833) is N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide is CCc1ccc(NC(=O)CC2C(=O)NCCN2C(=O)CN2CCN(C=O)CC2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide?
The InChIKey is REFBEKGVVSPMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-2-16-3-5-17(6-4-16)23-19(28)13-18-21(30)22-7-8-26(18)20(29)14-24-9-11-25(15-27)12-10-24/h3-6,15,18H,2,7-14H2,1H3,(H,22,30)(H,23,28).
What are the key properties of N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide?
N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide has a molecular weight of 415.49 g/mol, XLogP of -0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 16653833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).