acetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone

C22H40N4O3 — CID 90660619

IUPACacetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone
SMILESCC1CCCCN1CC(=O)N1CCN(C(=O)CN2CCCCC2C)CC1.CC=O
InChIInChI=1S/C20H36N4O2.C2H4O/c1-17-7-3-5-9-23(17)15-19(25)21-11-13-22(14-12-21)20(26)16-24-10-6-4-8-18(24)2;1-2-3/h17-18H,3-16H2,1-2H3;2H,1H3
InChIKeyPCINKKWBEISQJG-UHFFFAOYSA-N
MW408.59 g/mol
LogP1.61
Rot. Bonds4

About acetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone

acetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone (PubChem CID 90660619) has the molecular formula C22H40N4O3 and a molecular weight of 408.59 g/mol. Its IUPAC name is acetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Nameacetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone
PubChem CID90660619
Molecular FormulaC22H40N4O3
Molecular Weight408.59 g/mol
Exact Mass408.31
IUPAC Nameacetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone
SMILESCC1CCCCN1CC(=O)N1CCN(C(=O)CN2CCCCC2C)CC1.CC=O
InChIInChI=1S/C20H36N4O2.C2H4O/c1-17-7-3-5-9-23(17)15-19(25)21-11-13-22(14-12-21)20(26)16-24-10-6-4-8-18(24)2;1-2-3/h17-18H,3-16H2,1-2H3;2H,1H3
InChIKeyPCINKKWBEISQJG-UHFFFAOYSA-N
XLogP1.61
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone?
The IUPAC name of acetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone (CID 90660619) is acetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone.
What is the SMILES notation for acetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone?
The canonical SMILES for acetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone is CC1CCCCN1CC(=O)N1CCN(C(=O)CN2CCCCC2C)CC1.CC=O.
What is the InChIKey of acetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone?
The InChIKey is PCINKKWBEISQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2.C2H4O/c1-17-7-3-5-9-23(17)15-19(25)21-11-13-22(14-12-21)20(26)16-24-10-6-4-8-18(24)2;1-2-3/h17-18H,3-16H2,1-2H3;2H,1H3.
What are the key properties of acetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone?
acetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone has a molecular weight of 408.59 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-(2-methylpiperidin-1-yl)-1-[4-[2-(2-methylpiperidin-1-yl)acetyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90660619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).