(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane

C24H30N4O — CID 144928251

IUPAC(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane
SMILESC=c1cc(-c2ccc(/C=C(\C#N)C(N)=O)n2C)cc/c1=C/C(=C\C)N(C)C.CC
InChIInChI=1S/C22H24N4O.C2H6/c1-6-19(25(3)4)12-16-7-8-17(11-15(16)2)21-10-9-20(26(21)5)13-18(14-23)22(24)27;1-2/h6-13H,2H2,1,3-5H3,(H2,24,27);1-2H3/b16-12-,18-13+,19-6-;
InChIKeyWKHWTUSHHYODOM-JXOGHQSHSA-N
MW390.53 g/mol
LogP2.77
Rot. Bonds5

About (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane

(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane (PubChem CID 144928251) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane
PubChem CID144928251
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane
SMILESC=c1cc(-c2ccc(/C=C(\C#N)C(N)=O)n2C)cc/c1=C/C(=C\C)N(C)C.CC
InChIInChI=1S/C22H24N4O.C2H6/c1-6-19(25(3)4)12-16-7-8-17(11-15(16)2)21-10-9-20(26(21)5)13-18(14-23)22(24)27;1-2/h6-13H,2H2,1,3-5H3,(H2,24,27);1-2H3/b16-12-,18-13+,19-6-;
InChIKeyWKHWTUSHHYODOM-JXOGHQSHSA-N
XLogP2.77
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane?
The IUPAC name of (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane (CID 144928251) is (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane.
What is the SMILES notation for (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane?
The canonical SMILES for (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane is C=c1cc(-c2ccc(/C=C(\C#N)C(N)=O)n2C)cc/c1=C/C(=C\C)N(C)C.CC.
What is the InChIKey of (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane?
The InChIKey is WKHWTUSHHYODOM-JXOGHQSHSA-N. The full InChI is InChI=1S/C22H24N4O.C2H6/c1-6-19(25(3)4)12-16-7-8-17(11-15(16)2)21-10-9-20(26(21)5)13-18(14-23)22(24)27;1-2/h6-13H,2H2,1,3-5H3,(H2,24,27);1-2H3/b16-12-,18-13+,19-6-;.
What are the key properties of (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane?
(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane has a molecular weight of 390.53 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(dimethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]prop-2-enamide;ethane is sourced from PubChem (CID 144928251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).