N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide

C21H17N3O3 — CID 55950302

IUPACN-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)CN2C(=C)c3ccccc3C2=O)c1
InChIInChI=1S/C21H17N3O3/c1-3-15-7-6-8-16(11-15)23-19(25)12-22-20(26)13-24-14(2)17-9-4-5-10-18(17)21(24)27/h1,4-11H,2,12-13H2,(H,22,26)(H,23,25)
InChIKeyBQRYNCMDBPNPHK-UHFFFAOYSA-N
MW359.39 g/mol
LogP1.85
Rot. Bonds5

About N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide

N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide (PubChem CID 55950302) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide
PubChem CID55950302
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC NameN-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)CN2C(=C)c3ccccc3C2=O)c1
InChIInChI=1S/C21H17N3O3/c1-3-15-7-6-8-16(11-15)23-19(25)12-22-20(26)13-24-14(2)17-9-4-5-10-18(17)21(24)27/h1,4-11H,2,12-13H2,(H,22,26)(H,23,25)
InChIKeyBQRYNCMDBPNPHK-UHFFFAOYSA-N
XLogP1.85
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 31036506
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(3-ethynylphenyl)butanamide
CID 46540809
2-(1-methylidene-3-oxoisoindol-2-yl)-N-(4-phenylphenyl)acetamide
CID 17419674
N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
CID 112838330
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 16591807
N-[(1-hydroxycycloheptyl)methyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 111433260
N-(2,6-dimethylphenyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetamide
CID 7535563
N-(3-ethynylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924300
tert-butyl N-[2-(3-ethynylanilino)-2-oxoethyl]carbamate
CID 47451721
N-[(4-acetamidophenyl)methyl]-2-(1-methylidene-3-oxoisoindol-2-yl)acetamide
CID 18154251
2-(1,3-dioxoisoindol-2-yl)-N-(3-ethenylphenyl)acetamide
CID 2232863

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide?
The IUPAC name of N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide (CID 55950302) is N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide?
The canonical SMILES for N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide is C#Cc1cccc(NC(=O)CNC(=O)CN2C(=C)c3ccccc3C2=O)c1.
What is the InChIKey of N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide?
The InChIKey is BQRYNCMDBPNPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-3-15-7-6-8-16(11-15)23-19(25)12-22-20(26)13-24-14(2)17-9-4-5-10-18(17)21(24)27/h1,4-11H,2,12-13H2,(H,22,26)(H,23,25).
What are the key properties of N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide?
N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide has a molecular weight of 359.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-2-[[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]acetamide is sourced from PubChem (CID 55950302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).