[1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid

C20H23BN2O5 — CID 174143844

IUPAC[1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid
SMILESCOc1ccc(CNC(=O)C=CC(=O)NC(Cc2ccccc2)B(O)O)cc1
InChIInChI=1S/C20H23BN2O5/c1-28-17-9-7-16(8-10-17)14-22-19(24)11-12-20(25)23-18(21(26)27)13-15-5-3-2-4-6-15/h2-12,18,26-27H,13-14H2,1H3,(H,22,24)(H,23,25)
InChIKeySUQRGVQOCXFKLD-UHFFFAOYSA-N
MW382.23 g/mol
LogP0.61
Rot. Bonds9

About [1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid

[1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid (PubChem CID 174143844) has the molecular formula C20H23BN2O5 and a molecular weight of 382.23 g/mol. Its IUPAC name is [1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid
PubChem CID174143844
Molecular FormulaC20H23BN2O5
Molecular Weight382.23 g/mol
Exact Mass382.17
IUPAC Name[1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid
SMILESCOc1ccc(CNC(=O)C=CC(=O)NC(Cc2ccccc2)B(O)O)cc1
InChIInChI=1S/C20H23BN2O5/c1-28-17-9-7-16(8-10-17)14-22-19(24)11-12-20(25)23-18(21(26)27)13-15-5-3-2-4-6-15/h2-12,18,26-27H,13-14H2,1H3,(H,22,24)(H,23,25)
InChIKeySUQRGVQOCXFKLD-UHFFFAOYSA-N
XLogP0.61
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.23
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
(E)-N-[(4-methoxyphenyl)methyl]-4,4-dimethylpent-2-enamide
CID 127126119
(2R,3S)-3-amino-2-hydroxy-N-[(4-methoxyphenyl)methyl]-4-phenylbutanamide
CID 142702802
[1-[[5-benzyl-3-[[(4-methoxybenzoyl)amino]methyl]-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
CID 174058628
(E)-N-benzyl-4-oxopent-2-enamide
CID 131237691
N-benzyl-4-[(4-methoxyphenyl)methyl]hex-5-enamide
CID 10519970
1-benzyl-3-[bis(4-methoxyphenyl)methyl]urea
CID 38273727
(E)-3-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 7772448
[(4R,8R)-8-benzyl-9-[(4-methoxyphenyl)methylamino]-2-methyl-6,9-dioxononan-4-yl]boronic acid
CID 160835347
N'-benzhydryl-N-[(4-methoxyphenyl)methyl]oxamide
CID 44902136
N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 4103426

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid (CID 174143844) is [1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid is COc1ccc(CNC(=O)C=CC(=O)NC(Cc2ccccc2)B(O)O)cc1.
What is the InChIKey of [1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is SUQRGVQOCXFKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN2O5/c1-28-17-9-7-16(8-10-17)14-22-19(24)11-12-20(25)23-18(21(26)27)13-15-5-3-2-4-6-15/h2-12,18,26-27H,13-14H2,1H3,(H,22,24)(H,23,25).
What are the key properties of [1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid?
[1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 382.23 g/mol, XLogP of 0.61, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(4-methoxyphenyl)methylamino]-4-oxobut-2-enoyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174143844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).