2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide

C13H14N2O — CID 78946000

IUPAC2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1Cc2ccccc2C1
InChIInChI=1S/C13H14N2O/c1-2-7-14-13(16)10-15-8-11-5-3-4-6-12(11)9-15/h1,3-6H,7-10H2,(H,14,16)
InChIKeyYYBJVVYOKCRKDR-UHFFFAOYSA-N
MW214.27 g/mol
LogP0.75
Rot. Bonds3

About 2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide

2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide (PubChem CID 78946000) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide
PubChem CID78946000
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1Cc2ccccc2C1
InChIInChI=1S/C13H14N2O/c1-2-7-14-13(16)10-15-8-11-5-3-4-6-12(11)9-15/h1,3-6H,7-10H2,(H,14,16)
InChIKeyYYBJVVYOKCRKDR-UHFFFAOYSA-N
XLogP0.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-2-[2-oxo-2-(prop-2-ynylamino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8693763
N-(2-aminoethyl)-2-(1,3-dihydroisoindol-2-yl)acetamide
CID 62204635
2-(4-benzoylpiperidin-1-yl)-N-prop-2-ynylacetamide
CID 51322931
2-(3-phenylpyrrolidin-1-yl)-N-prop-2-ynylacetamide
CID 78983867
2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 31313709
2-(1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl)-N-prop-2-ynylacetamide
CID 104526742
N-ethyl-2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]piperazin-1-yl]acetamide
CID 36892657
2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999972
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-prop-2-ynylacetamide
CID 78908191
2-(3-oxo-1,4-benzothiazin-4-yl)-N-prop-2-ynylacetamide
CID 18110081
N-(6-methyl-2-pyridinyl)-1-[2-oxo-2-(prop-2-ynylamino)ethyl]piperidine-4-carboxamide
CID 47056927

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide (CID 78946000) is 2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide is C#CCNC(=O)CN1Cc2ccccc2C1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide?
The InChIKey is YYBJVVYOKCRKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-2-7-14-13(16)10-15-8-11-5-3-4-6-12(11)9-15/h1,3-6H,7-10H2,(H,14,16).
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide?
2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide has a molecular weight of 214.27 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 78946000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).