(E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

C19H21NO3 — CID 15086376

IUPAC(E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C19H21NO3/c1-2-3-4-14-5-9-16(10-6-14)20-19(23)12-8-15-7-11-17(21)18(22)13-15/h5-13,21-22H,2-4H2,1H3,(H,20,23)/b12-8+
InChIKeyVSLZYQVZXREJKY-XYOKQWHBSA-N
MW311.38 g/mol
LogP4.09
Rot. Bonds6

About (E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide

(E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide (PubChem CID 15086376) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
PubChem CID15086376
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
SMILESCCCCc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIInChI=1S/C19H21NO3/c1-2-3-4-14-5-9-16(10-6-14)20-19(23)12-8-15-7-11-17(21)18(22)13-15/h5-13,21-22H,2-4H2,1H3,(H,20,23)/b12-8+
InChIKeyVSLZYQVZXREJKY-XYOKQWHBSA-N
XLogP4.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

AG 494
CID 5328771
N-(4-methoxyphenyl) caffeamide
CID 46861776
N-[4-(4-hexyl-2-hydroxyphenoxy)phenyl]acetamide
CID 44450061
N-(4-Hydroxyphenyl)cinnamamide
CID 639942
(E)-N-(2-bromo-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 139202885
(5Z)-5-(3,4-dihydroxybenzylidene)-3-phenyl-2-thioxo-1,3-thiazolidin-4-one
CID 2244241
(E)-3-(3,4-dihydroxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 13559594
3-(3,4-Dihydroxy-phenyl)-1-(4-dimethylamino-phenyl)-propenone
CID 14977368
(E)-3-(3,4-dihydroxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 20196702
(E)-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide
CID 44271421
(E)-3-(3,4-dihydroxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 44308844
(E)-3-(3,4-dihydroxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 46703062

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide (CID 15086376) is (E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide is CCCCc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1.
What is the InChIKey of (E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
The InChIKey is VSLZYQVZXREJKY-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H21NO3/c1-2-3-4-14-5-9-16(10-6-14)20-19(23)12-8-15-7-11-17(21)18(22)13-15/h5-13,21-22H,2-4H2,1H3,(H,20,23)/b12-8+.
What are the key properties of (E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide?
(E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide has a molecular weight of 311.38 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-butylphenyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 15086376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).