(E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide

C19H21NO3 — CID 111788938

IUPAC(E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide
SMILESCOc1ccc(/C(C)=C/C(=O)NCc2ccccc2CO)cc1
InChIInChI=1S/C19H21NO3/c1-14(15-7-9-18(23-2)10-8-15)11-19(22)20-12-16-5-3-4-6-17(16)13-21/h3-11,21H,12-13H2,1-2H3,(H,20,22)/b14-11+
InChIKeyRIMUHAAFKLZIKL-SDNWHVSQSA-N
MW311.38 g/mol
LogP2.91
Rot. Bonds6

About (E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide

(E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide (PubChem CID 111788938) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide
PubChem CID111788938
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide
SMILESCOc1ccc(/C(C)=C/C(=O)NCc2ccccc2CO)cc1
InChIInChI=1S/C19H21NO3/c1-14(15-7-9-18(23-2)10-8-15)11-19(22)20-12-16-5-3-4-6-17(16)13-21/h3-11,21H,12-13H2,1-2H3,(H,20,22)/b14-11+
InChIKeyRIMUHAAFKLZIKL-SDNWHVSQSA-N
XLogP2.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(E)-3-(4-methoxyphenyl)but-2-enoyl]amino]ethyl]benzamide
CID 110309408
(E)-3-(4-methoxyphenyl)-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]but-2-enamide
CID 110417037
(E)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)but-2-enamide
CID 110616738
(E)-N-[(2-fluorophenyl)methyl]-3-phenylbut-2-enamide
CID 110297035
N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)propanamide
CID 110902384
N-(4-hydroxy-2-methylpentyl)-3-(4-methoxyphenyl)but-2-enamide
CID 111780107
(E)-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-3-(4-methoxyphenyl)but-2-enamide
CID 110302061
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
(E)-3-(4-methoxyphenyl)-N-(3-pyridin-3-ylpropyl)but-2-enamide
CID 110408542
N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 7758239
(Z)-N-[(4-methoxyphenyl)-phenylmethyl]-3-phenylbut-2-enamide
CID 53338507
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[[2-(methoxymethyl)phenyl]methyl]urea
CID 110924335

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide?
The IUPAC name of (E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide (CID 111788938) is (E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide.
What is the SMILES notation for (E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide?
The canonical SMILES for (E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide is COc1ccc(/C(C)=C/C(=O)NCc2ccccc2CO)cc1.
What is the InChIKey of (E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide?
The InChIKey is RIMUHAAFKLZIKL-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H21NO3/c1-14(15-7-9-18(23-2)10-8-15)11-19(22)20-12-16-5-3-4-6-17(16)13-21/h3-11,21H,12-13H2,1-2H3,(H,20,22)/b14-11+.
What are the key properties of (E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide?
(E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide has a molecular weight of 311.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(hydroxymethyl)phenyl]methyl]-3-(4-methoxyphenyl)but-2-enamide is sourced from PubChem (CID 111788938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).