N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

C22H19N3O5 — CID 90577383

IUPACN-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(=O)Nc1cccc(OCC#CCNC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H19N3O5/c1-15(26)24-16-7-6-8-17(13-16)30-12-5-4-11-23-20(27)14-25-21(28)18-9-2-3-10-19(18)22(25)29/h2-3,6-10,13H,11-12,14H2,1H3,(H,23,27)(H,24,26)
InChIKeyIKXWZLRNDCWVMY-UHFFFAOYSA-N
MW405.41 g/mol
LogP1.44
Rot. Bonds6

About N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide

N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 90577383) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
PubChem CID90577383
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC NameN-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(=O)Nc1cccc(OCC#CCNC(=O)CN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C22H19N3O5/c1-15(26)24-16-7-6-8-17(13-16)30-12-5-4-11-23-20(27)14-25-21(28)18-9-2-3-10-19(18)22(25)29/h2-3,6-10,13H,11-12,14H2,1H3,(H,23,27)(H,24,26)
InChIKeyIKXWZLRNDCWVMY-UHFFFAOYSA-N
XLogP1.44
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(4-naphthalen-1-yloxybut-2-ynyl)acetamide
CID 90578185
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90577336
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(3-methylphenyl)acetamide
CID 90577329
ethyl 4-[4-(3-acetamidophenoxy)but-2-ynylamino]-4-oxobutanoate
CID 90577240
N-[3-[4-[(3-methoxyphenyl)carbamoylamino]but-2-ynoxy]phenyl]acetamide
CID 90577447
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3-cyclopentylpropanamide
CID 90577231
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 90577174
N-[3-(cyanomethoxy)phenyl]acetamide
CID 43093084
N-(2-acetamidoethyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110756132
N-[4-(3-acetamidophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90577265
N-[4-(3-acetamidophenoxy)but-2-ynyl]-5-chloro-2-methoxybenzamide
CID 90577284
N-[3-[4-(propan-2-ylsulfonylamino)but-2-ynoxy]phenyl]acetamide
CID 90577537

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide (CID 90577383) is N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is CC(=O)Nc1cccc(OCC#CCNC(=O)CN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is IKXWZLRNDCWVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-15(26)24-16-7-6-8-17(13-16)30-12-5-4-11-23-20(27)14-25-21(28)18-9-2-3-10-19(18)22(25)29/h2-3,6-10,13H,11-12,14H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide?
N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 405.41 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-acetamidophenoxy)but-2-ynyl]-2-(1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 90577383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).