2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide

C23H21N3O4 — CID 90550473

IUPAC2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O4/c1-24-21(28)17-10-3-2-8-16(17)9-6-14-25-20(27)13-7-15-26-22(29)18-11-4-5-12-19(18)23(26)30/h2-5,8,10-12H,7,13-15H2,1H3,(H,24,28)(H,25,27)
InChIKeyXZSWQBPWWOETTP-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.59
Rot. Bonds6

About 2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide

2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide (PubChem CID 90550473) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide
PubChem CID90550473
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1C#CCNC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21N3O4/c1-24-21(28)17-10-3-2-8-16(17)9-6-14-25-20(27)13-7-15-26-22(29)18-11-4-5-12-19(18)23(26)30/h2-5,8,10-12H,7,13-15H2,1H3,(H,24,28)(H,25,27)
InChIKeyXZSWQBPWWOETTP-UHFFFAOYSA-N
XLogP1.59
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyethyl)butanamide
CID 19174379
N-(2-acetamidoethyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 110756142
4-(1,3-dioxoisoindol-2-yl)-N-[2-(3-methoxypropanoylamino)ethyl]butanamide
CID 108542668
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide
CID 119783914
4-(1,3-dioxoisoindol-2-yl)-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide
CID 90578226
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]-3,3-dimethylbutanamide
CID 108574012
N-[2-(2-chloropropanoylamino)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108574020
4-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]butanamide
CID 110407023
4-(1,3-dioxoisoindol-2-yl)-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]butanamide
CID 108538869
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
N-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]pyridine-4-carboxamide
CID 108542672

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide?
The IUPAC name of 2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide (CID 90550473) is 2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide.
What is the SMILES notation for 2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide?
The canonical SMILES for 2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide is CNC(=O)c1ccccc1C#CCNC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide?
The InChIKey is XZSWQBPWWOETTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-24-21(28)17-10-3-2-8-16(17)9-6-14-25-20(27)13-7-15-26-22(29)18-11-4-5-12-19(18)23(26)30/h2-5,8,10-12H,7,13-15H2,1H3,(H,24,28)(H,25,27).
What are the key properties of 2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide?
2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide has a molecular weight of 403.44 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]prop-1-ynyl]-N-methylbenzamide is sourced from PubChem (CID 90550473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).