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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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).