2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide

C22H40N4O3 — CID 166659397

IUPAC2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide
SMILESCCCC[C@@H]1NCCN([C@](C=O)(CCCC)CN2CCC(CC(N)=O)CC2)C1=O
InChIInChI=1S/C22H40N4O3/c1-3-5-7-19-21(29)26(14-11-24-19)22(17-27,10-6-4-2)16-25-12-8-18(9-13-25)15-20(23)28/h17-19,24H,3-16H2,1-2H3,(H2,23,28)/t19-,22+/m0/s1
InChIKeyUDEPYTRYTTXEGD-SIKLNZKXSA-N
MW408.59 g/mol
LogP1.69
Rot. Bonds12

About 2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide

2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide (PubChem CID 166659397) has the molecular formula C22H40N4O3 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide
PubChem CID166659397
Molecular FormulaC22H40N4O3
Molecular Weight408.59 g/mol
Exact Mass408.31
IUPAC Name2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide
SMILESCCCC[C@@H]1NCCN([C@](C=O)(CCCC)CN2CCC(CC(N)=O)CC2)C1=O
InChIInChI=1S/C22H40N4O3/c1-3-5-7-19-21(29)26(14-11-24-19)22(17-27,10-6-4-2)16-25-12-8-18(9-13-25)15-20(23)28/h17-19,24H,3-16H2,1-2H3,(H2,23,28)/t19-,22+/m0/s1
InChIKeyUDEPYTRYTTXEGD-SIKLNZKXSA-N
XLogP1.69
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 51.69
H-Bond Donors ≤ 52
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 2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide?
The IUPAC name of 2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide (CID 166659397) is 2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide?
The canonical SMILES for 2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide is CCCC[C@@H]1NCCN([C@](C=O)(CCCC)CN2CCC(CC(N)=O)CC2)C1=O.
What is the InChIKey of 2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide?
The InChIKey is UDEPYTRYTTXEGD-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H40N4O3/c1-3-5-7-19-21(29)26(14-11-24-19)22(17-27,10-6-4-2)16-25-12-8-18(9-13-25)15-20(23)28/h17-19,24H,3-16H2,1-2H3,(H2,23,28)/t19-,22+/m0/s1.
What are the key properties of 2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide?
2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide has a molecular weight of 408.59 g/mol, XLogP of 1.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2R)-2-[(3S)-3-butyl-2-oxopiperazin-1-yl]-2-formylhexyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 166659397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).