[3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid

C17H20BNO5 — CID 123598238

IUPAC[3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid
SMILESCOc1cccc(C(C)NC(=O)c2ccc(B(O)O)cc2OC)c1
InChIInChI=1S/C17H20BNO5/c1-11(12-5-4-6-14(9-12)23-2)19-17(20)15-8-7-13(18(21)22)10-16(15)24-3/h4-11,21-22H,1-3H3,(H,19,20)
InChIKeyHBBOLRYKKSTDRV-UHFFFAOYSA-N
MW329.16 g/mol
LogP0.87
Rot. Bonds6

About [3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid

[3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid (PubChem CID 123598238) has the molecular formula C17H20BNO5 and a molecular weight of 329.16 g/mol. Its IUPAC name is [3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid
PubChem CID123598238
Molecular FormulaC17H20BNO5
Molecular Weight329.16 g/mol
Exact Mass329.14
IUPAC Name[3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid
SMILESCOc1cccc(C(C)NC(=O)c2ccc(B(O)O)cc2OC)c1
InChIInChI=1S/C17H20BNO5/c1-11(12-5-4-6-14(9-12)23-2)19-17(20)15-8-7-13(18(21)22)10-16(15)24-3/h4-11,21-22H,1-3H3,(H,19,20)
InChIKeyHBBOLRYKKSTDRV-UHFFFAOYSA-N
XLogP0.87
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxy-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide
CID 842039
2,4-dimethoxy-N-[(1S)-1-phenylethyl]benzamide
CID 814199
2-methoxy-N-[1-(3-methoxyphenyl)ethyl]-4-pyridin-4-ylbenzamide
CID 74430495
2-bromo-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 17329704
4-[5-(1-hydroxyethyl)-1H-pyrazol-4-yl]-2-methoxy-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 123193539
N-[1-(3-methoxyphenyl)ethyl]-2-phenylbenzamide
CID 154835213
2-chloro-4,5-difluoro-N-[(1S)-1-(3-methoxyphenyl)ethyl]benzamide
CID 42563597
4-bromo-N-[1-(3-fluorophenyl)ethyl]-2-methoxybenzamide
CID 78987865
3-bromo-2-chloro-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 103985511
4-bromo-N-[1-(3-hydroxyphenyl)ethyl]-2-methoxybenzamide
CID 78924714
2-amino-N-[(1S)-1-(3-methoxyphenyl)ethyl]-5-methylbenzamide
CID 81355155
4-(5-cyano-1H-pyrazol-4-yl)-2-methoxy-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 123934488

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid?
The IUPAC name of [3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid (CID 123598238) is [3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid is COc1cccc(C(C)NC(=O)c2ccc(B(O)O)cc2OC)c1.
What is the InChIKey of [3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid?
The InChIKey is HBBOLRYKKSTDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BNO5/c1-11(12-5-4-6-14(9-12)23-2)19-17(20)15-8-7-13(18(21)22)10-16(15)24-3/h4-11,21-22H,1-3H3,(H,19,20).
What are the key properties of [3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid?
[3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid has a molecular weight of 329.16 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-4-[1-(3-methoxyphenyl)ethylcarbamoyl]phenyl]boronic acid is sourced from PubChem (CID 123598238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).