(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide

C24H25N3O3 — CID 159789552

IUPAC(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
SMILESCC(CO)CNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N(C)C)ccc3c2)o1
InChIInChI=1S/C24H25N3O3/c1-16(15-28)14-26-24(29)20(13-25)12-22-8-9-23(30-22)19-5-4-18-11-21(27(2)3)7-6-17(18)10-19/h4-12,16,28H,14-15H2,1-3H3,(H,26,29)/b20-12+
InChIKeyRKNCUESKKFBDAV-UDWIEESQSA-N
MW403.48 g/mol
LogP3.82
Rot. Bonds7

About (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide

(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide (PubChem CID 159789552) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
PubChem CID159789552
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
SMILESCC(CO)CNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N(C)C)ccc3c2)o1
InChIInChI=1S/C24H25N3O3/c1-16(15-28)14-26-24(29)20(13-25)12-22-8-9-23(30-22)19-5-4-18-11-21(27(2)3)7-6-17(18)10-19/h4-12,16,28H,14-15H2,1-3H3,(H,26,29)/b20-12+
InChIKeyRKNCUESKKFBDAV-UDWIEESQSA-N
XLogP3.82
TPSA89.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(E)-2-cyano-3-[4-(diethylamino)phenyl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 160773322
(E)-2-cyano-3-[5-[(4Z)-4-[(E)-2-(diethylamino)but-2-enylidene]-3-methylidenecyclohexa-1,5-dien-1-yl]furan-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 144927815
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-ethylprop-2-enamide
CID 34314256
(E)-2-cyano-N-(2-methoxyethyl)-3-[5-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]furan-2-yl]prop-2-enamide
CID 122682727
2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide
CID 123984652
(E)-1-cyano-2-[5-[6-(diethylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
CID 122682824
(E)-1-cyano-2-[5-[6-(dipropylamino)naphthalen-2-yl]furan-2-yl]-N-(2-hydroxybutyl)ethenesulfonamide
CID 122682823
(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 7333580
(E)-N-butyl-2-cyano-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 7515934
(E)-2-cyano-3-[5-[6-(diethylamino)naphthalen-2-yl]thiophen-2-yl]-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 118400972
ethyl 4-[5-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
methyl 4-[5-[2-cyano-3-(methylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 782487

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide (CID 159789552) is (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide is CC(CO)CNC(=O)/C(C#N)=C/c1ccc(-c2ccc3cc(N(C)C)ccc3c2)o1.
What is the InChIKey of (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide?
The InChIKey is RKNCUESKKFBDAV-UDWIEESQSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-16(15-28)14-26-24(29)20(13-25)12-22-8-9-23(30-22)19-5-4-18-11-21(27(2)3)7-6-17(18)10-19/h4-12,16,28H,14-15H2,1-3H3,(H,26,29)/b20-12+.
What are the key properties of (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide?
(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide has a molecular weight of 403.48 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]-N-(3-hydroxy-2-methylpropyl)prop-2-enamide is sourced from PubChem (CID 159789552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).