2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide

C18H20N4O3 — CID 39377648

IUPAC2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC[C@H](C)N1C(=O)c2ccc(C(=O)NCCc3cnc[nH]3)cc2C1=O
InChIInChI=1S/C18H20N4O3/c1-3-11(2)22-17(24)14-5-4-12(8-15(14)18(22)25)16(23)20-7-6-13-9-19-10-21-13/h4-5,8-11H,3,6-7H2,1-2H3,(H,19,21)(H,20,23)/t11-/m0/s1
InChIKeyZMESFMCFOFNRFB-NSHDSACASA-N
MW340.38 g/mol
LogP1.78
Rot. Bonds6

About 2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide

2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 39377648) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID39377648
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC[C@H](C)N1C(=O)c2ccc(C(=O)NCCc3cnc[nH]3)cc2C1=O
InChIInChI=1S/C18H20N4O3/c1-3-11(2)22-17(24)14-5-4-12(8-15(14)18(22)25)16(23)20-7-6-13-9-19-10-21-13/h4-5,8-11H,3,6-7H2,1-2H3,(H,19,21)(H,20,23)/t11-/m0/s1
InChIKeyZMESFMCFOFNRFB-NSHDSACASA-N
XLogP1.78
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 45494964
N-[2-(1H-imidazol-5-yl)ethyl]-1-benzothiophene-6-carboxamide
CID 91382735
4-(hydroxymethyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231177
2-[(2R)-butan-2-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 39038043
N-(2-acetamidoethyl)-1,3-dioxo-2-propan-2-ylisoindole-5-carboxamide
CID 108571800
N-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-1,3-dihydroindole-6-carboxamide
CID 102712481
2-methyl-N-[5-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]pentyl]-1,3-dioxoisoindole-5-carboxamide
CID 169211222
3-(3-aminoprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylbenzamide
CID 81460605
N-[2-(1H-imidazol-5-yl)ethyl]-4-sulfamoylbenzamide
CID 10851318
N-[2-(1H-imidazol-5-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 65231406
4-(3-hydroxy-3-methylbutyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 56914204
1-ethyl-N-[2-(1H-imidazol-5-yl)ethyl]pyrrole-2-carboxamide
CID 65231356

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide (CID 39377648) is 2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide is CC[C@H](C)N1C(=O)c2ccc(C(=O)NCCc3cnc[nH]3)cc2C1=O.
What is the InChIKey of 2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is ZMESFMCFOFNRFB-NSHDSACASA-N. The full InChI is InChI=1S/C18H20N4O3/c1-3-11(2)22-17(24)14-5-4-12(8-15(14)18(22)25)16(23)20-7-6-13-9-19-10-21-13/h4-5,8-11H,3,6-7H2,1-2H3,(H,19,21)(H,20,23)/t11-/m0/s1.
What are the key properties of 2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide?
2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-butan-2-yl]-N-[2-(1H-imidazol-5-yl)ethyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 39377648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).