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

C20H17N3O2 — CID 118400961

IUPAC(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide
SMILESCN(C)c1ccc2cc(-c3ccc(/C=C(\C#N)C(N)=O)o3)ccc2c1
InChIInChI=1S/C20H17N3O2/c1-23(2)17-6-5-13-9-15(4-3-14(13)10-17)19-8-7-18(25-19)11-16(12-21)20(22)24/h3-11H,1-2H3,(H2,22,24)/b16-11+
InChIKeyFEKPCBMPUIUOFV-LFIBNONCSA-N
MW331.38 g/mol
LogP3.56
Rot. Bonds4

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

(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide (PubChem CID 118400961) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide
PubChem CID118400961
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide
SMILESCN(C)c1ccc2cc(-c3ccc(/C=C(\C#N)C(N)=O)o3)ccc2c1
InChIInChI=1S/C20H17N3O2/c1-23(2)17-6-5-13-9-15(4-3-14(13)10-17)19-8-7-18(25-19)11-16(12-21)20(22)24/h3-11H,1-2H3,(H2,22,24)/b16-11+
InChIKeyFEKPCBMPUIUOFV-LFIBNONCSA-N
XLogP3.56
TPSA83.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.56
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-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide (CID 118400961) is (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide is CN(C)c1ccc2cc(-c3ccc(/C=C(\C#N)C(N)=O)o3)ccc2c1.
What is the InChIKey of (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide?
The InChIKey is FEKPCBMPUIUOFV-LFIBNONCSA-N. The full InChI is InChI=1S/C20H17N3O2/c1-23(2)17-6-5-13-9-15(4-3-14(13)10-17)19-8-7-18(25-19)11-16(12-21)20(22)24/h3-11H,1-2H3,(H2,22,24)/b16-11+.
What are the key properties of (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide?
(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide has a molecular weight of 331.38 g/mol, XLogP of 3.56, 4 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-[6-(dimethylamino)naphthalen-2-yl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 118400961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).