(E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

C19H19N3O2 — CID 51347696

IUPAC(E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESCC(=O)c1ccc(-c2ccccc2/C=C(\C)C(=O)N=C(N)N)cc1
InChIInChI=1S/C19H19N3O2/c1-12(18(24)22-19(20)21)11-16-5-3-4-6-17(16)15-9-7-14(8-10-15)13(2)23/h3-11H,1-2H3,(H4,20,21,22,24)/b12-11+
InChIKeyNBYUXEKEACSTBG-VAWYXSNFSA-N
MW321.38 g/mol
LogP2.76
Rot. Bonds4

About (E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide

(E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (PubChem CID 51347696) has the molecular formula C19H19N3O2 and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
PubChem CID51347696
Molecular FormulaC19H19N3O2
Molecular Weight321.38 g/mol
Exact Mass321.15
IUPAC Name(E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide
SMILESCC(=O)c1ccc(-c2ccccc2/C=C(\C)C(=O)N=C(N)N)cc1
InChIInChI=1S/C19H19N3O2/c1-12(18(24)22-19(20)21)11-16-5-3-4-6-17(16)15-9-7-14(8-10-15)13(2)23/h3-11H,1-2H3,(H4,20,21,22,24)/b12-11+
InChIKeyNBYUXEKEACSTBG-VAWYXSNFSA-N
XLogP2.76
TPSA98.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The IUPAC name of (E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide (CID 51347696) is (E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The canonical SMILES for (E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is CC(=O)c1ccc(-c2ccccc2/C=C(\C)C(=O)N=C(N)N)cc1.
What is the InChIKey of (E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
The InChIKey is NBYUXEKEACSTBG-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H19N3O2/c1-12(18(24)22-19(20)21)11-16-5-3-4-6-17(16)15-9-7-14(8-10-15)13(2)23/h3-11H,1-2H3,(H4,20,21,22,24)/b12-11+.
What are the key properties of (E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide?
(E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide has a molecular weight of 321.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-acetylphenyl)phenyl]-N-(diaminomethylidene)-2-methylprop-2-enamide is sourced from PubChem (CID 51347696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).