6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one

C20H20N4O — CID 142873706

IUPAC6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one
SMILESC=N/C=C\C(=C/C)Cn1c(=O)[nH]c2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C20H20N4O/c1-3-15(11-12-21-2)14-24-19-10-9-17(13-18(19)23-20(24)25)22-16-7-5-4-6-8-16/h3-13,22H,2,14H2,1H3,(H,23,25)/b12-11-,15-3+
InChIKeyUKTXIEAQNCEMTE-JIVMUAAFSA-N
MW332.41 g/mol
LogP4.23
Rot. Bonds6

About 6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one

6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one (PubChem CID 142873706) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one
PubChem CID142873706
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one
SMILESC=N/C=C\C(=C/C)Cn1c(=O)[nH]c2cc(Nc3ccccc3)ccc21
InChIInChI=1S/C20H20N4O/c1-3-15(11-12-21-2)14-24-19-10-9-17(13-18(19)23-20(24)25)22-16-7-5-4-6-8-16/h3-13,22H,2,14H2,1H3,(H,23,25)/b12-11-,15-3+
InChIKeyUKTXIEAQNCEMTE-JIVMUAAFSA-N
XLogP4.23
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

6-anilino-3-butyl-1H-benzimidazol-2-one;3-methyl-N-[(Z)-prop-1-enyl]but-3-en-1-amine
CID 142873687
ethane;3-ethyl-6-(3-fluoroanilino)-1H-benzimidazol-2-one
CID 142873660
7-anilino-3-hydroxy-1H-quinazoline-2,4-dione
CID 122190086
2-[[2-(2-oxo-3H-benzimidazol-1-yl)acetyl]amino]butanoic acid
CID 119223469
2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-(1-phenylethyl)acetamide
CID 113195349
N-(4-methoxyphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 113195258
N-(2-hydroxypropyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 110898816
N-(2-ethylphenyl)-2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)acetamide
CID 113195424
2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 113195452
N-(4-ethoxyphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 113195260
2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 113195428
N-(4-methyl-3-sulfamoylphenyl)-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
CID 87002434

Frequently Asked Questions

What is the IUPAC name of 6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one?
The IUPAC name of 6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one (CID 142873706) is 6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one is C=N/C=C\C(=C/C)Cn1c(=O)[nH]c2cc(Nc3ccccc3)ccc21.
What is the InChIKey of 6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one?
The InChIKey is UKTXIEAQNCEMTE-JIVMUAAFSA-N. The full InChI is InChI=1S/C20H20N4O/c1-3-15(11-12-21-2)14-24-19-10-9-17(13-18(19)23-20(24)25)22-16-7-5-4-6-8-16/h3-13,22H,2,14H2,1H3,(H,23,25)/b12-11-,15-3+.
What are the key properties of 6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one?
6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one has a molecular weight of 332.41 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-3-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 142873706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).