(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide

C22H22N4O — CID 118401129

IUPAC(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide
SMILESC/C(=C(/C#N)C(N)=O)c1ccc(-c2ccc3cc(N(C)C)ccc3c2)n1C
InChIInChI=1S/C22H22N4O/c1-14(19(13-23)22(24)27)20-9-10-21(26(20)4)17-6-5-16-12-18(25(2)3)8-7-15(16)11-17/h5-12H,1-4H3,(H2,24,27)/b19-14+
InChIKeyVHPXJSKTXXVZSX-XMHGGMMESA-N
MW358.45 g/mol
LogP3.69
Rot. Bonds4

About (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide

(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide (PubChem CID 118401129) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide
PubChem CID118401129
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide
SMILESC/C(=C(/C#N)C(N)=O)c1ccc(-c2ccc3cc(N(C)C)ccc3c2)n1C
InChIInChI=1S/C22H22N4O/c1-14(19(13-23)22(24)27)20-9-10-21(26(20)4)17-6-5-16-12-18(25(2)3)8-7-15(16)11-17/h5-12H,1-4H3,(H2,24,27)/b19-14+
InChIKeyVHPXJSKTXXVZSX-XMHGGMMESA-N
XLogP3.69
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.69
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]-1-methylpyrrol-2-yl]but-2-enamide?
The IUPAC name of (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide (CID 118401129) is (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide is C/C(=C(/C#N)C(N)=O)c1ccc(-c2ccc3cc(N(C)C)ccc3c2)n1C.
What is the InChIKey of (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide?
The InChIKey is VHPXJSKTXXVZSX-XMHGGMMESA-N. The full InChI is InChI=1S/C22H22N4O/c1-14(19(13-23)22(24)27)20-9-10-21(26(20)4)17-6-5-16-12-18(25(2)3)8-7-15(16)11-17/h5-12H,1-4H3,(H2,24,27)/b19-14+.
What are the key properties of (E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide?
(E)-2-cyano-3-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]but-2-enamide has a molecular weight of 358.45 g/mol, XLogP of 3.69, 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]-1-methylpyrrol-2-yl]but-2-enamide is sourced from PubChem (CID 118401129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).