N-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide

C14H22N2O2 — CID 83208365

IUPACN-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide
SMILESCCCCNC(=O)Cn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C14H22N2O2/c1-2-3-7-15-14(18)10-16-8-11-5-4-6-13(17)12(11)9-16/h8-9,13,17H,2-7,10H2,1H3,(H,15,18)
InChIKeyFTCANLKXBFIXRP-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.77
Rot. Bonds5

About N-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide

N-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide (PubChem CID 83208365) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is N-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide
PubChem CID83208365
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC NameN-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide
SMILESCCCCNC(=O)Cn1cc2c(c1)C(O)CCC2
InChIInChI=1S/C14H22N2O2/c1-2-3-7-15-14(18)10-16-8-11-5-4-6-13(17)12(11)9-16/h8-9,13,17H,2-7,10H2,1H3,(H,15,18)
InChIKeyFTCANLKXBFIXRP-UHFFFAOYSA-N
XLogP1.77
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide?
The IUPAC name of N-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide (CID 83208365) is N-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide.
What is the SMILES notation for N-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide?
The canonical SMILES for N-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide is CCCCNC(=O)Cn1cc2c(c1)C(O)CCC2.
What is the InChIKey of N-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide?
The InChIKey is FTCANLKXBFIXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-2-3-7-15-14(18)10-16-8-11-5-4-6-13(17)12(11)9-16/h8-9,13,17H,2-7,10H2,1H3,(H,15,18).
What are the key properties of N-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide?
N-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide has a molecular weight of 250.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-hydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetamide is sourced from PubChem (CID 83208365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).