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

C24H28N4O — CID 144928084

IUPAC(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide
SMILESC=C(/C=c1/ccc(-c2ccc(/C(C)=C(\C#N)C(N)=O)n2C)cc1=C)N(CC)CC
InChIInChI=1S/C24H28N4O/c1-7-28(8-2)17(4)14-19-9-10-20(13-16(19)3)23-12-11-22(27(23)6)18(5)21(15-25)24(26)29/h9-14H,3-4,7-8H2,1-2,5-6H3,(H2,26,29)/b19-14-,21-18+
InChIKeyYNTDAGITRXDZIB-CDPVCFQQSA-N
MW388.52 g/mol
LogP2.52
Rot. Bonds7

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

(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide (PubChem CID 144928084) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide
PubChem CID144928084
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide
SMILESC=C(/C=c1/ccc(-c2ccc(/C(C)=C(\C#N)C(N)=O)n2C)cc1=C)N(CC)CC
InChIInChI=1S/C24H28N4O/c1-7-28(8-2)17(4)14-19-9-10-20(13-16(19)3)23-12-11-22(27(23)6)18(5)21(15-25)24(26)29/h9-14H,3-4,7-8H2,1-2,5-6H3,(H2,26,29)/b19-14-,21-18+
InChIKeyYNTDAGITRXDZIB-CDPVCFQQSA-N
XLogP2.52
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.52
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-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide (CID 144928084) is (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide is C=C(/C=c1/ccc(-c2ccc(/C(C)=C(\C#N)C(N)=O)n2C)cc1=C)N(CC)CC.
What is the InChIKey of (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide?
The InChIKey is YNTDAGITRXDZIB-CDPVCFQQSA-N. The full InChI is InChI=1S/C24H28N4O/c1-7-28(8-2)17(4)14-19-9-10-20(13-16(19)3)23-12-11-22(27(23)6)18(5)21(15-25)24(26)29/h9-14H,3-4,7-8H2,1-2,5-6H3,(H2,26,29)/b19-14-,21-18+.
What are the key properties of (E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide?
(E)-2-cyano-3-[5-[(4Z)-4-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide has a molecular weight of 388.52 g/mol, XLogP of 2.52, 7 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-[2-(diethylamino)prop-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]-1-methylpyrrol-2-yl]but-2-enamide is sourced from PubChem (CID 144928084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).