(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide

C21H32N4O2 — CID 55900244

IUPAC(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)CN(CCC)C(=O)/C(C#N)=C\c1cc(C)n(CCC)c1C
InChIInChI=1S/C21H32N4O2/c1-6-9-23-20(26)15-24(10-7-2)21(27)19(14-22)13-18-12-16(4)25(11-8-3)17(18)5/h12-13H,6-11,15H2,1-5H3,(H,23,26)/b19-13-
InChIKeyVNFNZIPELJFMGA-UYRXBGFRSA-N
MW372.51 g/mol
LogP3.19
Rot. Bonds10

About (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide

(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide (PubChem CID 55900244) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide
PubChem CID55900244
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide
SMILESCCCNC(=O)CN(CCC)C(=O)/C(C#N)=C\c1cc(C)n(CCC)c1C
InChIInChI=1S/C21H32N4O2/c1-6-9-23-20(26)15-24(10-7-2)21(27)19(14-22)13-18-12-16(4)25(11-8-3)17(18)5/h12-13H,6-11,15H2,1-5H3,(H,23,26)/b19-13-
InChIKeyVNFNZIPELJFMGA-UYRXBGFRSA-N
XLogP3.19
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.19
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 (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide (CID 55900244) is (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide is CCCNC(=O)CN(CCC)C(=O)/C(C#N)=C\c1cc(C)n(CCC)c1C.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide?
The InChIKey is VNFNZIPELJFMGA-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-6-9-23-20(26)15-24(10-7-2)21(27)19(14-22)13-18-12-16(4)25(11-8-3)17(18)5/h12-13H,6-11,15H2,1-5H3,(H,23,26)/b19-13-.
What are the key properties of (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide?
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide has a molecular weight of 372.51 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]-N-propylprop-2-enamide is sourced from PubChem (CID 55900244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).