(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine

C19H26N4O5 — CID 25002353

IUPAC(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine
SMILESC1CCNCC1.CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5.C5H11N/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9;1-2-4-6-5-3-1/h5-7,18-19H,3-4H2,1-2H3;6H,1-5H2/b10-5+;
InChIKeyRLMBUITZBSBRBV-OAZHBLANSA-N
MW390.44 g/mol
LogP2.54
Rot. Bonds5

About (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine

(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine (PubChem CID 25002353) has the molecular formula C19H26N4O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine
PubChem CID25002353
Molecular FormulaC19H26N4O5
Molecular Weight390.44 g/mol
Exact Mass390.19
IUPAC Name(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine
SMILESC1CCNCC1.CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5.C5H11N/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9;1-2-4-6-5-3-1/h5-7,18-19H,3-4H2,1-2H3;6H,1-5H2/b10-5+;
InChIKeyRLMBUITZBSBRBV-OAZHBLANSA-N
XLogP2.54
TPSA139.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
CID 4659568
4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenolate;(Z)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;molecular iodine;triiodide
CID 160570672
acetonitrile;(E)-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethyl-2-methylprop-2-enamide
CID 143608893
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 54424215
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hydrogen sulfate
CID 171370562
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enamide
CID 18990391
2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxyacetic acid
CID 69248923
[4-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-6-nitrophenyl] pentanoate
CID 50898441
2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoyl chloride
CID 76532835
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] hexan-3-yl carbonate
CID 69404961
ethyl 3-[5-[(E)-2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybutanoate
CID 25008543
[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenyl] (4-hydroxy-2,5-dimethylfuran-3-yl) carbonate
CID 91131695

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine?
The IUPAC name of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine (CID 25002353) is (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine?
The canonical SMILES for (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine is C1CCNCC1.CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine?
The InChIKey is RLMBUITZBSBRBV-OAZHBLANSA-N. The full InChI is InChI=1S/C14H15N3O5.C5H11N/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9;1-2-4-6-5-3-1/h5-7,18-19H,3-4H2,1-2H3;6H,1-5H2/b10-5+;.
What are the key properties of (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine?
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine has a molecular weight of 390.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide;piperidine is sourced from PubChem (CID 25002353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).