N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid

C22H43N3O6 — CID 154915082

IUPACN-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid
SMILESCC1(C)CC(CC(=O)NCC(O)CN2CCCCCC2)CC(C)(C)N1.O=CO.O=CO
InChIInChI=1S/C20H39N3O2.2CH2O2/c1-19(2)12-16(13-20(3,4)22-19)11-18(25)21-14-17(24)15-23-9-7-5-6-8-10-23;2*2-1-3/h16-17,22,24H,5-15H2,1-4H3,(H,21,25);2*1H,(H,2,3)
InChIKeyCLBKGHLYRZCVOY-UHFFFAOYSA-N
MW445.60 g/mol
LogP1.69
Rot. Bonds6

About N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid

N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid (PubChem CID 154915082) has the molecular formula C22H43N3O6 and a molecular weight of 445.60 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid
PubChem CID154915082
Molecular FormulaC22H43N3O6
Molecular Weight445.60 g/mol
Exact Mass445.32
IUPAC NameN-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid
SMILESCC1(C)CC(CC(=O)NCC(O)CN2CCCCCC2)CC(C)(C)N1.O=CO.O=CO
InChIInChI=1S/C20H39N3O2.2CH2O2/c1-19(2)12-16(13-20(3,4)22-19)11-18(25)21-14-17(24)15-23-9-7-5-6-8-10-23;2*2-1-3/h16-17,22,24H,5-15H2,1-4H3,(H,21,25);2*1H,(H,2,3)
InChIKeyCLBKGHLYRZCVOY-UHFFFAOYSA-N
XLogP1.69
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid?
The IUPAC name of N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid (CID 154915082) is N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid.
What is the SMILES notation for N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid?
The canonical SMILES for N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid is CC1(C)CC(CC(=O)NCC(O)CN2CCCCCC2)CC(C)(C)N1.O=CO.O=CO.
What is the InChIKey of N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid?
The InChIKey is CLBKGHLYRZCVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O2.2CH2O2/c1-19(2)12-16(13-20(3,4)22-19)11-18(25)21-14-17(24)15-23-9-7-5-6-8-10-23;2*2-1-3/h16-17,22,24H,5-15H2,1-4H3,(H,21,25);2*1H,(H,2,3).
What are the key properties of N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid?
N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid has a molecular weight of 445.60 g/mol, XLogP of 1.69, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-2-hydroxypropyl]-2-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide;formic acid is sourced from PubChem (CID 154915082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).