acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide

C25H51N5O6 — CID 54212553

IUPACacetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide
SMILESCC=O.CCN1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)N1CCN(CC)CC1.CNC(C)=O
InChIInChI=1S/C11H22N2O2.C9H18N2O2.C3H7NO.C2H4O/c1-5-12-6-8-13(9-7-12)10(14)15-11(2,3)4;1-3-10-5-7-11(8-6-10)9(12)13-4-2;1-3(5)4-2;1-2-3/h5-9H2,1-4H3;3-8H2,1-2H3;1-2H3,(H,4,5);2H,1H3
InChIKeyPWXVSRDRDBJOMA-UHFFFAOYSA-N
MW517.71 g/mol
LogP2.30
Rot. Bonds3

About acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide

acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide (PubChem CID 54212553) has the molecular formula C25H51N5O6 and a molecular weight of 517.71 g/mol. Its IUPAC name is acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide.

Molecular Properties

Compound Nameacetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide
PubChem CID54212553
Molecular FormulaC25H51N5O6
Molecular Weight517.71 g/mol
Exact Mass517.38
IUPAC Nameacetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide
SMILESCC=O.CCN1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)N1CCN(CC)CC1.CNC(C)=O
InChIInChI=1S/C11H22N2O2.C9H18N2O2.C3H7NO.C2H4O/c1-5-12-6-8-13(9-7-12)10(14)15-11(2,3)4;1-3-10-5-7-11(8-6-10)9(12)13-4-2;1-3(5)4-2;1-2-3/h5-9H2,1-4H3;3-8H2,1-2H3;1-2H3,(H,4,5);2H,1H3
InChIKeyPWXVSRDRDBJOMA-UHFFFAOYSA-N
XLogP2.30
TPSA111.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.71
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-[4-(piperazin-1-yl)butyl]piperazine-1-carboxylate
CID 155937636
4-O-tert-butyl 1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperazine-1,4-dicarboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 161786144
Tert-butyl 4-propan-2-ylpiperazine-1-carboxylate;deuterioethane;1-propan-2-ylpiperazine;2,2,2-trifluoroacetaldehyde
CID 162194297
Tert-butyl 4-[2-[4-[2-[(2-aminoacetyl)amino]acetyl]piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 58734979
Tert-butyl 4-[2-oxo-2-(3-oxopiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 58735716
CID 66735026
CID 66735026
Tert-butyl 4-(2-iodoacetyl)piperazine-1-carboxylate;1-piperazin-1-ylethanone
CID 67174981
tert-butyl (2R,5S)-5-[[(2R,6S)-4-acetyl-2,6-dimethylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 90102555
2-Methylpropyl piperazine-1-carboxylate;propan-2-yl 4-methylpiperazine-1-carboxylate
CID 144489006
Tert-butyl 4-[2-(2-piperazin-1-ylethoxy)ethyl]piperazine-1-carboxylate
CID 146223774
tert-butyl (2R,5S)-5-[[(2R)-4-acetyl-2-methylpiperazin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 154060858
Tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate
CID 157233156

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide?
The IUPAC name of acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide (CID 54212553) is acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide.
What is the SMILES notation for acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide?
The canonical SMILES for acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide is CC=O.CCN1CCN(C(=O)OC(C)(C)C)CC1.CCOC(=O)N1CCN(CC)CC1.CNC(C)=O.
What is the InChIKey of acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide?
The InChIKey is PWXVSRDRDBJOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2.C9H18N2O2.C3H7NO.C2H4O/c1-5-12-6-8-13(9-7-12)10(14)15-11(2,3)4;1-3-10-5-7-11(8-6-10)9(12)13-4-2;1-3(5)4-2;1-2-3/h5-9H2,1-4H3;3-8H2,1-2H3;1-2H3,(H,4,5);2H,1H3.
What are the key properties of acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide?
acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide has a molecular weight of 517.71 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;tert-butyl 4-ethylpiperazine-1-carboxylate;ethyl 4-ethylpiperazine-1-carboxylate;N-methylacetamide is sourced from PubChem (CID 54212553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).