(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane

C25H31N3O3 — CID 143111859

IUPAC(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane
SMILESCC.COc1ccc(CNC(=O)/C(C#N)=C/C=C/c2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C23H25N3O3.C2H6/c1-26(2)20-11-8-17(9-12-20)6-5-7-19(15-24)23(27)25-16-18-10-13-21(28-3)22(14-18)29-4;1-2/h5-14H,16H2,1-4H3,(H,25,27);1-2H3/b6-5+,19-7+;
InChIKeyABTDWSHMWJEOIJ-AZCMYQFWSA-N
MW421.54 g/mol
LogP4.58
Rot. Bonds8

About (2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane

(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane (PubChem CID 143111859) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane.

Molecular Properties

Compound Name(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane
PubChem CID143111859
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane
SMILESCC.COc1ccc(CNC(=O)/C(C#N)=C/C=C/c2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C23H25N3O3.C2H6/c1-26(2)20-11-8-17(9-12-20)6-5-7-19(15-24)23(27)25-16-18-10-13-21(28-3)22(14-18)29-4;1-2/h5-14H,16H2,1-4H3,(H,25,27);1-2H3/b6-5+,19-7+;
InChIKeyABTDWSHMWJEOIJ-AZCMYQFWSA-N
XLogP4.58
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-cyano-5-(3,4-dihydroxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]penta-2,4-dienamide
CID 11531646
methyl (2E,4E)-2-cyano-5-[4-(dimethylamino)phenyl]penta-2,4-dienoate
CID 20823475
(2E,4E)-2-cyano-N-[(3,4-dihydroxyphenyl)methyl]-5-(4-hydroxyphenyl)penta-2,4-dienamide
CID 142980527
(2E,4E)-2-cyano-N-[(3-fluorophenyl)methyl]-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 11696025
(2Z,4E)-N-benzyl-2-cyano-5-(2-methoxyphenyl)penta-2,4-dienamide
CID 2351530
CID 23521819
CID 23521819
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 6340226
(2E,4E)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;ethane
CID 143111807
(2Z,4E)-2-cyano-5-[4-(dimethylamino)phenyl]-N-(4-hydroxyphenyl)penta-2,4-dienamide
CID 126379771
(2E,4E)-2-cyano-5-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]penta-2,4-dienamide
CID 11566753
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 9304211
(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide
CID 10433329

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane?
The IUPAC name of (2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane (CID 143111859) is (2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane.
What is the SMILES notation for (2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane?
The canonical SMILES for (2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane is CC.COc1ccc(CNC(=O)/C(C#N)=C/C=C/c2ccc(N(C)C)cc2)cc1OC.
What is the InChIKey of (2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane?
The InChIKey is ABTDWSHMWJEOIJ-AZCMYQFWSA-N. The full InChI is InChI=1S/C23H25N3O3.C2H6/c1-26(2)20-11-8-17(9-12-20)6-5-7-19(15-24)23(27)25-16-18-10-13-21(28-3)22(14-18)29-4;1-2/h5-14H,16H2,1-4H3,(H,25,27);1-2H3/b6-5+,19-7+;.
What are the key properties of (2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane?
(2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane has a molecular weight of 421.54 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-cyano-N-[(3,4-dimethoxyphenyl)methyl]-5-[4-(dimethylamino)phenyl]penta-2,4-dienamide;ethane is sourced from PubChem (CID 143111859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).