(E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide

C21H24N4O2 — CID 1100062

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(N3CCOCC3)cc2)c1C
InChIInChI=1S/C21H24N4O2/c1-15-12-17(13-18(14-22)21(26)23-3)16(2)25(15)20-6-4-19(5-7-20)24-8-10-27-11-9-24/h4-7,12-13H,8-11H2,1-3H3,(H,23,26)/b18-13+
InChIKeyDGVQVJPHCBMCKV-QGOAFFKASA-N
MW364.45 g/mol
LogP2.58
Rot. Bonds4

About (E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide

(E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide (PubChem CID 1100062) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
PubChem CID1100062
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
SMILESCNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(N3CCOCC3)cc2)c1C
InChIInChI=1S/C21H24N4O2/c1-15-12-17(13-18(14-22)21(26)23-3)16(2)25(15)20-6-4-19(5-7-20)24-8-10-27-11-9-24/h4-7,12-13H,8-11H2,1-3H3,(H,23,26)/b18-13+
InChIKeyDGVQVJPHCBMCKV-QGOAFFKASA-N
XLogP2.58
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide (CID 1100062) is (E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide is CNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccc(N3CCOCC3)cc2)c1C.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
The InChIKey is DGVQVJPHCBMCKV-QGOAFFKASA-N. The full InChI is InChI=1S/C21H24N4O2/c1-15-12-17(13-18(14-22)21(26)23-3)16(2)25(15)20-6-4-19(5-7-20)24-8-10-27-11-9-24/h4-7,12-13H,8-11H2,1-3H3,(H,23,26)/b18-13+.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
(E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide has a molecular weight of 364.45 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 1100062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).