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

C26H24N4O2 — CID 46561466

IUPAC4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C26H24N4O2/c1-27-26(32)20-14-11-18(12-15-20)13-16-24(31)28-23(17-19-7-3-2-4-8-19)25-29-21-9-5-6-10-22(21)30-25/h2-16,23H,17H2,1H3,(H,27,32)(H,28,31)(H,29,30)/b16-13+
InChIKeyANQQZBCWWXMKLJ-DTQAZKPQSA-N
MW424.50 g/mol
LogP4.04
Rot. Bonds7

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

4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (PubChem CID 46561466) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
PubChem CID46561466
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C26H24N4O2/c1-27-26(32)20-14-11-18(12-15-20)13-16-24(31)28-23(17-19-7-3-2-4-8-19)25-29-21-9-5-6-10-22(21)30-25/h2-16,23H,17H2,1H3,(H,27,32)(H,28,31)(H,29,30)/b16-13+
InChIKeyANQQZBCWWXMKLJ-DTQAZKPQSA-N
XLogP4.04
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.04
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

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-methylpyridine-3-carboxamide
CID 46563495
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 3653845
4-[(E)-3-[2-(1H-benzimidazol-2-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002526
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 8927995
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-methylsulfanylpropanamide
CID 40633884
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-(methylsulfonylmethyl)benzamide
CID 46561468
N-[2-[[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 40633986
N-[1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(4-bromophenyl)acetamide
CID 4877413
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(N-ethylanilino)acetamide
CID 55940334
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-hydroxy-4-nitrobenzamide
CID 18107744
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3-nitrobenzamide
CID 2109149
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 40633985

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The IUPAC name of 4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide (CID 46561466) is 4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The canonical SMILES for 4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
The InChIKey is ANQQZBCWWXMKLJ-DTQAZKPQSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-27-26(32)20-14-11-18(12-15-20)13-16-24(31)28-23(17-19-7-3-2-4-8-19)25-29-21-9-5-6-10-22(21)30-25/h2-16,23H,17H2,1H3,(H,27,32)(H,28,31)(H,29,30)/b16-13+.
What are the key properties of 4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide has a molecular weight of 424.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[1-(1H-benzimidazol-2-yl)-2-phenylethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide is sourced from PubChem (CID 46561466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).