2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide

C22H40N6O3 — CID 24978576

IUPAC2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide
SMILESC[C@@H](O)Cc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1
InChIInChI=1S/C22H40N6O3/c1-19(29)16-20-17-28(26-25-20)18-21(30)24-11-9-7-5-3-2-4-6-8-10-22(31)27-14-12-23-13-15-27/h17,19,23,29H,2-16,18H2,1H3,(H,24,30)/t19-/m1/s1
InChIKeyYEWVLFGJUPCCIS-LJQANCHMSA-N
MW436.60 g/mol
LogP1.26
Rot. Bonds15

About 2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide

2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide (PubChem CID 24978576) has the molecular formula C22H40N6O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide
PubChem CID24978576
Molecular FormulaC22H40N6O3
Molecular Weight436.60 g/mol
Exact Mass436.32
IUPAC Name2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide
SMILESC[C@@H](O)Cc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1
InChIInChI=1S/C22H40N6O3/c1-19(29)16-20-17-28(26-25-20)18-21(30)24-11-9-7-5-3-2-4-6-8-10-22(31)27-14-12-23-13-15-27/h17,19,23,29H,2-16,18H2,1H3,(H,24,30)/t19-/m1/s1
InChIKeyYEWVLFGJUPCCIS-LJQANCHMSA-N
XLogP1.26
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide?
The IUPAC name of 2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide (CID 24978576) is 2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide.
What is the SMILES notation for 2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide?
The canonical SMILES for 2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide is C[C@@H](O)Cc1cn(CC(=O)NCCCCCCCCCCC(=O)N2CCNCC2)nn1.
What is the InChIKey of 2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide?
The InChIKey is YEWVLFGJUPCCIS-LJQANCHMSA-N. The full InChI is InChI=1S/C22H40N6O3/c1-19(29)16-20-17-28(26-25-20)18-21(30)24-11-9-7-5-3-2-4-6-8-10-22(31)27-14-12-23-13-15-27/h17,19,23,29H,2-16,18H2,1H3,(H,24,30)/t19-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide?
2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide has a molecular weight of 436.60 g/mol, XLogP of 1.26, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-hydroxypropyl]triazol-1-yl]-N-(11-oxo-11-piperazin-1-ylundecyl)acetamide is sourced from PubChem (CID 24978576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).