N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide

C16H22N2O2 — CID 110460653

IUPACN-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2c(c1)CN(CC(C)C)C2
InChIInChI=1S/C16H22N2O2/c1-11(2)8-18-9-13-4-5-15(7-14(13)10-18)17-16(20)6-12(3)19/h4-5,7,11H,6,8-10H2,1-3H3,(H,17,20)
InChIKeyIBRGABJMZLZFSE-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.58
Rot. Bonds5

About N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide

N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide (PubChem CID 110460653) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide
PubChem CID110460653
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide
SMILESCC(=O)CC(=O)Nc1ccc2c(c1)CN(CC(C)C)C2
InChIInChI=1S/C16H22N2O2/c1-11(2)8-18-9-13-4-5-15(7-14(13)10-18)17-16(20)6-12(3)19/h4-5,7,11H,6,8-10H2,1-3H3,(H,17,20)
InChIKeyIBRGABJMZLZFSE-UHFFFAOYSA-N
XLogP2.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]propanamide
CID 110459883
N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]cyclopropanecarboxamide
CID 110459839
N-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetamide
CID 110459252
N-(2-benzyl-1,3-dihydroisoindol-5-yl)acetamide
CID 15167888
N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)propanamide
CID 110459292
N-(2-butyl-1,3-dihydroisoindol-5-yl)-2-methylpropanamide
CID 47092803
N-[[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]methyl]ethanamine
CID 82163806
3-amino-N-(2-methyl-1,3-dihydroisoindol-5-yl)propanamide
CID 110460211
2-methyl-N-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanamide
CID 110459877
N-(3,4-diiodophenyl)-3-oxobutanamide
CID 19862154
3-oxo-N-phenylbutanamide
CID 161275903
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide?
The IUPAC name of N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide (CID 110460653) is N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide.
What is the SMILES notation for N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide?
The canonical SMILES for N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide is CC(=O)CC(=O)Nc1ccc2c(c1)CN(CC(C)C)C2.
What is the InChIKey of N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide?
The InChIKey is IBRGABJMZLZFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(2)8-18-9-13-4-5-15(7-14(13)10-18)17-16(20)6-12(3)19/h4-5,7,11H,6,8-10H2,1-3H3,(H,17,20).
What are the key properties of N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide?
N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide has a molecular weight of 274.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-3-oxobutanamide is sourced from PubChem (CID 110460653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).