N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide

C18H17N3O4 — CID 156547201

IUPACN-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide
SMILESC#CCNc1cccc2c1C(=O)N(CC(=O)NC(=O)C1CCC1)C2=O
InChIInChI=1S/C18H17N3O4/c1-2-9-19-13-8-4-7-12-15(13)18(25)21(17(12)24)10-14(22)20-16(23)11-5-3-6-11/h1,4,7-8,11,19H,3,5-6,9-10H2,(H,20,22,23)
InChIKeyAWIKRDYRIVFKBO-UHFFFAOYSA-N
MW339.35 g/mol
LogP0.77
Rot. Bonds5

About N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide

N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide (PubChem CID 156547201) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide
PubChem CID156547201
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide
SMILESC#CCNc1cccc2c1C(=O)N(CC(=O)NC(=O)C1CCC1)C2=O
InChIInChI=1S/C18H17N3O4/c1-2-9-19-13-8-4-7-12-15(13)18(25)21(17(12)24)10-14(22)20-16(23)11-5-3-6-11/h1,4,7-8,11,19H,3,5-6,9-10H2,(H,20,22,23)
InChIKeyAWIKRDYRIVFKBO-UHFFFAOYSA-N
XLogP0.77
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.77
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

N-(2-methyl-1,3-dioxoisoindol-4-yl)cyclobutanecarboxamide
CID 47074120
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(2-chlorophenyl)acetamide
CID 113201368
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 113201371
2-(4-chloro-1,3-dioxoisoindol-2-yl)-N-propylacetamide
CID 113201263
4-(prop-2-ynylamino)isoindole-1,3-dione
CID 175732087
N-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxamide
CID 110838742
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide
CID 71930321
2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid
CID 169338027
trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide
CID 97083300
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-(tert-butylcarbamothioyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 19188920
N-[2-(4-amino-1,3-dioxoisoindol-2-yl)acetyl]-2-hydroxybutanamide
CID 89174603

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide (CID 156547201) is N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide is C#CCNc1cccc2c1C(=O)N(CC(=O)NC(=O)C1CCC1)C2=O.
What is the InChIKey of N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide?
The InChIKey is AWIKRDYRIVFKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-9-19-13-8-4-7-12-15(13)18(25)21(17(12)24)10-14(22)20-16(23)11-5-3-6-11/h1,4,7-8,11,19H,3,5-6,9-10H2,(H,20,22,23).
What are the key properties of N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide?
N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide has a molecular weight of 339.35 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-dioxo-4-(prop-2-ynylamino)isoindol-2-yl]acetyl]cyclobutanecarboxamide is sourced from PubChem (CID 156547201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).