(2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide

C21H25N3O2 — CID 110615408

IUPAC(2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide
SMILESCC/C(=C\c1ccccc1)C(=O)NCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H25N3O2/c1-4-17(14-16-8-6-5-7-9-16)21(26)22-15-20(25)23-18-10-12-19(13-11-18)24(2)3/h5-14H,4,15H2,1-3H3,(H,22,26)(H,23,25)/b17-14+
InChIKeyBPFJHMIFMZSRDH-SAPNQHFASA-N
MW351.45 g/mol
LogP3.30
Rot. Bonds7

About (2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide

(2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide (PubChem CID 110615408) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide.

Molecular Properties

Compound Name(2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide
PubChem CID110615408
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide
SMILESCC/C(=C\c1ccccc1)C(=O)NCC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C21H25N3O2/c1-4-17(14-16-8-6-5-7-9-16)21(26)22-15-20(25)23-18-10-12-19(13-11-18)24(2)3/h5-14H,4,15H2,1-3H3,(H,22,26)(H,23,25)/b17-14+
InChIKeyBPFJHMIFMZSRDH-SAPNQHFASA-N
XLogP3.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-N-(2-anilino-2-oxoethyl)-2-benzylidenebutanamide
CID 110304578
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589
N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-2-ethylbutanamide
CID 110407235
N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 4095589
N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]-4-(3,4-dimethylphenyl)butanamide
CID 110606172
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(dimethylamino)phenyl]acetamide
CID 110407251
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 8000110
N-[4-(dimethylamino)phenyl]-3-phenylpropanamide
CID 874810
N-[4-(dimethylamino)phenyl]-2-(pentan-3-ylamino)acetamide
CID 2455475
N-[4-[4-(dimethylamino)anilino]phenyl]-2-phenylacetamide
CID 112988673
N'-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)propanediamide
CID 108953119
2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)acetamide
CID 7559879

Frequently Asked Questions

What is the IUPAC name of (2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide?
The IUPAC name of (2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide (CID 110615408) is (2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide.
What is the SMILES notation for (2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide?
The canonical SMILES for (2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide is CC/C(=C\c1ccccc1)C(=O)NCC(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of (2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide?
The InChIKey is BPFJHMIFMZSRDH-SAPNQHFASA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-17(14-16-8-6-5-7-9-16)21(26)22-15-20(25)23-18-10-12-19(13-11-18)24(2)3/h5-14H,4,15H2,1-3H3,(H,22,26)(H,23,25)/b17-14+.
What are the key properties of (2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide?
(2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide has a molecular weight of 351.45 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-benzylidene-N-[2-[4-(dimethylamino)anilino]-2-oxoethyl]butanamide is sourced from PubChem (CID 110615408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).