4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide

C24H20N4O2 — CID 134002526

IUPAC4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H20N4O2/c1-25-24(30)17-13-10-16(11-14-17)12-15-22(29)26-19-7-3-2-6-18(19)23-27-20-8-4-5-9-21(20)28-23/h2-15H,1H3,(H,25,30)(H,26,29)(H,27,28)/b15-12+
InChIKeyHKQALZRDHMNRKG-NTCAYCPXSA-N
MW396.45 g/mol
LogP4.24
Rot. Bonds5

About 4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide

4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 134002526) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID134002526
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C24H20N4O2/c1-25-24(30)17-13-10-16(11-14-17)12-15-22(29)26-19-7-3-2-6-18(19)23-27-20-8-4-5-9-21(20)28-23/h2-15H,1H3,(H,25,30)(H,26,29)(H,27,28)/b15-12+
InChIKeyHKQALZRDHMNRKG-NTCAYCPXSA-N
XLogP4.24
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6012174
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-(1,3-benzothiazol-2-yl)prop-2-enamide
CID 134059388
N-[2-(1H-benzimidazol-2-yl)phenyl]acetamide
CID 5137262
N-[2-(1H-benzimidazol-2-yl)phenyl]-4-cyanobenzamide
CID 739930
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-(phenylsulfamoyl)phenyl]prop-2-enamide
CID 155125753
(E)-N-[2-(1H-benzimidazol-2-yl)phenyl]-3-[3-[(3-methylphenyl)sulfonylmethyl]phenyl]prop-2-enamide
CID 158020674
(Z)-N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-phenylprop-2-enamide
CID 2173445
4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46561466
N-[2-[2-(1H-benzimidazol-2-yl)anilino]-2-oxoethyl]-4-tert-butylbenzamide
CID 112809550
N-[2-(1H-benzimidazol-2-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide
CID 60527286
4-[(E)-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134061980
N-methyl-4-[(E)-3-oxo-3-[2-(propan-2-ylcarbamoylamino)anilino]prop-1-enyl]benzamide
CID 98906428

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 134002526) is 4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is HKQALZRDHMNRKG-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-25-24(30)17-13-10-16(11-14-17)12-15-22(29)26-19-7-3-2-6-18(19)23-27-20-8-4-5-9-21(20)28-23/h2-15H,1H3,(H,25,30)(H,26,29)(H,27,28)/b15-12+.
What are the key properties of 4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 396.45 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 134002526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).