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

C22H26N2O3 — CID 89471645

IUPAC(E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide
SMILESC/C(=C\Cc1ccc(O)c(O)c1)C(=O)N(c1ccccn1)C1CCCCC1
InChIInChI=1S/C22H26N2O3/c1-16(10-11-17-12-13-19(25)20(26)15-17)22(27)24(18-7-3-2-4-8-18)21-9-5-6-14-23-21/h5-6,9-10,12-15,18,25-26H,2-4,7-8,11H2,1H3/b16-10+
InChIKeyLVQUOHSFNGDGTJ-MHWRWJLKSA-N
MW366.46 g/mol
LogP4.35
Rot. Bonds5

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

(E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide (PubChem CID 89471645) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide
PubChem CID89471645
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide
SMILESC/C(=C\Cc1ccc(O)c(O)c1)C(=O)N(c1ccccn1)C1CCCCC1
InChIInChI=1S/C22H26N2O3/c1-16(10-11-17-12-13-19(25)20(26)15-17)22(27)24(18-7-3-2-4-8-18)21-9-5-6-14-23-21/h5-6,9-10,12-15,18,25-26H,2-4,7-8,11H2,1H3/b16-10+
InChIKeyLVQUOHSFNGDGTJ-MHWRWJLKSA-N
XLogP4.35
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 ≤ 54.35
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-methyl-N-pyridin-2-ylbut-2-enamide
CID 123627108
N-cyclohexyl-4-(3,4-dihydroxyphenyl)-N-pyridin-2-ylbutanamide
CID 89471652
(E)-N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-enamide
CID 89471466
N-cyclohexyl-2-(3,4-dihydroxyphenyl)-N-pyridin-2-ylpent-3-ynamide
CID 89471460
(E)-N-cyclohexyl-3-phenyl-N-pyridin-2-ylprop-2-enamide
CID 800217
4-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-pyridin-2-ylbut-3-enamide
CID 123580869
benzyl N-cyclopropyl-N-pyridin-2-ylcarbamate
CID 110723115
N-cyclohexyl-3-(3-methoxyphenyl)-N-pyridin-2-ylprop-2-enamide
CID 77404867
N-cyclopropyl-N-pyridin-2-ylpentanamide
CID 110723068
5-chloro-N-cyclopentyl-N-pyridin-2-ylthiophene-3-carboxamide
CID 122143545
N-cyclohexyl-N-[(3E)-4-phenylbuta-1,3-dien-2-yl]pyridin-2-amine
CID 154932235
N-(2-bromoethyl)-N-cyclopentylpyridin-2-amine
CID 80669086

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide?
The IUPAC name of (E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide (CID 89471645) is (E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide.
What is the SMILES notation for (E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide?
The canonical SMILES for (E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide is C/C(=C\Cc1ccc(O)c(O)c1)C(=O)N(c1ccccn1)C1CCCCC1.
What is the InChIKey of (E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide?
The InChIKey is LVQUOHSFNGDGTJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16(10-11-17-12-13-19(25)20(26)15-17)22(27)24(18-7-3-2-4-8-18)21-9-5-6-14-23-21/h5-6,9-10,12-15,18,25-26H,2-4,7-8,11H2,1H3/b16-10+.
What are the key properties of (E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide?
(E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide has a molecular weight of 366.46 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclohexyl-4-(3,4-dihydroxyphenyl)-2-methyl-N-pyridin-2-ylbut-2-enamide is sourced from PubChem (CID 89471645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).