(E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide

C17H23N3O2 — CID 170673600

IUPAC(E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide
SMILESCC(C)C/C=C/C(=O)Nc1ccc2[nH]c(=O)n(C(C)C)c2c1
InChIInChI=1S/C17H23N3O2/c1-11(2)6-5-7-16(21)18-13-8-9-14-15(10-13)20(12(3)4)17(22)19-14/h5,7-12H,6H2,1-4H3,(H,18,21)(H,19,22)/b7-5+
InChIKeyYBKMZVUVOWRNPX-FNORWQNLSA-N
MW301.39 g/mol
LogP3.45
Rot. Bonds5

About (E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide

(E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide (PubChem CID 170673600) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide.

Molecular Properties

Compound Name(E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide
PubChem CID170673600
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide
SMILESCC(C)C/C=C/C(=O)Nc1ccc2[nH]c(=O)n(C(C)C)c2c1
InChIInChI=1S/C17H23N3O2/c1-11(2)6-5-7-16(21)18-13-8-9-14-15(10-13)20(12(3)4)17(22)19-14/h5,7-12H,6H2,1-4H3,(H,18,21)(H,19,22)/b7-5+
InChIKeyYBKMZVUVOWRNPX-FNORWQNLSA-N
XLogP3.45
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide?
The IUPAC name of (E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide (CID 170673600) is (E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide.
What is the SMILES notation for (E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide?
The canonical SMILES for (E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide is CC(C)C/C=C/C(=O)Nc1ccc2[nH]c(=O)n(C(C)C)c2c1.
What is the InChIKey of (E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide?
The InChIKey is YBKMZVUVOWRNPX-FNORWQNLSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11(2)6-5-7-16(21)18-13-8-9-14-15(10-13)20(12(3)4)17(22)19-14/h5,7-12H,6H2,1-4H3,(H,18,21)(H,19,22)/b7-5+.
What are the key properties of (E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide?
(E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide has a molecular weight of 301.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-N-(2-oxo-3-propan-2-yl-1H-benzimidazol-5-yl)hex-2-enamide is sourced from PubChem (CID 170673600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).