(E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide

C22H26N2O3 — CID 89471466

IUPAC(E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide
SMILESC/C=C/C(C(=O)N(c1ccccn1)C1CCCCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C22H26N2O3/c1-2-8-18(16-12-13-19(25)20(26)15-16)22(27)24(17-9-4-3-5-10-17)21-11-6-7-14-23-21/h2,6-8,11-15,17-18,25-26H,3-5,9-10H2,1H3/b8-2+
InChIKeyGEBSKEVORXZCSN-KRXBUXKQSA-N
MW366.46 g/mol
LogP4.52
Rot. Bonds5

About (E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide

(E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide (PubChem CID 89471466) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide.

Molecular Properties

Compound Name(E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide
PubChem CID89471466
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide
SMILESC/C=C/C(C(=O)N(c1ccccn1)C1CCCCC1)c1ccc(O)c(O)c1
InChIInChI=1S/C22H26N2O3/c1-2-8-18(16-12-13-19(25)20(26)15-16)22(27)24(17-9-4-3-5-10-17)21-11-6-7-14-23-21/h2,6-8,11-15,17-18,25-26H,3-5,9-10H2,1H3/b8-2+
InChIKeyGEBSKEVORXZCSN-KRXBUXKQSA-N
XLogP4.52
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide?
The IUPAC name of (E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide (CID 89471466) is (E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide.
What is the SMILES notation for (E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide?
The canonical SMILES for (E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide is C/C=C/C(C(=O)N(c1ccccn1)C1CCCCC1)c1ccc(O)c(O)c1.
What is the InChIKey of (E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide?
The InChIKey is GEBSKEVORXZCSN-KRXBUXKQSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-8-18(16-12-13-19(25)20(26)15-16)22(27)24(17-9-4-3-5-10-17)21-11-6-7-14-23-21/h2,6-8,11-15,17-18,25-26H,3-5,9-10H2,1H3/b8-2+.
What are the key properties of (E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide?
(E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide has a molecular weight of 366.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide is sourced from PubChem (CID 89471466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).