4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid

C22H29BCl2N2O4 — CID 161427394

IUPAC4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid
SMILESCCN(CC)C(=O)c1ccc(Cl)cc1.CCN(CC)C(=O)c1ccc(Cl)cc1B(O)O
InChIInChI=1S/C11H15BClNO3.C11H14ClNO/c1-3-14(4-2)11(15)9-6-5-8(13)7-10(9)12(16)17;1-3-13(4-2)11(14)9-5-7-10(12)8-6-9/h5-7,16-17H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3
InChIKeyVXNWEVLWAWCVSW-UHFFFAOYSA-N
MW467.20 g/mol
LogP3.32
Rot. Bonds7

About 4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid

4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid (PubChem CID 161427394) has the molecular formula C22H29BCl2N2O4 and a molecular weight of 467.20 g/mol. Its IUPAC name is 4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid
PubChem CID161427394
Molecular FormulaC22H29BCl2N2O4
Molecular Weight467.20 g/mol
Exact Mass466.16
IUPAC Name4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid
SMILESCCN(CC)C(=O)c1ccc(Cl)cc1.CCN(CC)C(=O)c1ccc(Cl)cc1B(O)O
InChIInChI=1S/C11H15BClNO3.C11H14ClNO/c1-3-14(4-2)11(15)9-6-5-8(13)7-10(9)12(16)17;1-3-13(4-2)11(14)9-5-7-10(12)8-6-9/h5-7,16-17H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3
InChIKeyVXNWEVLWAWCVSW-UHFFFAOYSA-N
XLogP3.32
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.20
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(diethylcarbamoyl)-5-(iodomethyl)phenyl]boronic acid
CID 89358289
2-amino-4-chloro-N,N-diethylbenzamide
CID 16773722
4-chloro-N-ethyl-N-octylbenzamide
CID 91716392
[2-(diethylcarbamoyl)-4-methylphenyl]boronic acid
CID 15772804
4-chloro-N-[2-[(4-chlorobenzoyl)-ethylamino]ethyl]benzamide
CID 4570417
5-chloro-N-[4-(diethylcarbamoyl)phenyl]-2-methoxybenzamide
CID 8503683
4,5-dichloro-1-N,1-N,2-N,2-N-tetraethylbenzene-1,2-dicarboxamide
CID 23857395
N-benzyl-4-chloro-N-ethyl-2-hydroxybenzamide
CID 28826070
2-(4-chlorophenyl)-N,N-diethyl-2-oxoacetamide
CID 11310994
4-[(4-chlorophenyl)-piperazin-1-ylmethyl]-N,N-diethylbenzamide
CID 10786358
3-[(4-chloro-2-methoxybenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62827749
5-[(4-chlorobenzoyl)amino]-N,N-diethyl-2-piperidin-1-ylbenzamide
CID 1066011

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid?
The IUPAC name of 4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid (CID 161427394) is 4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for 4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for 4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid is CCN(CC)C(=O)c1ccc(Cl)cc1.CCN(CC)C(=O)c1ccc(Cl)cc1B(O)O.
What is the InChIKey of 4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid?
The InChIKey is VXNWEVLWAWCVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BClNO3.C11H14ClNO/c1-3-14(4-2)11(15)9-6-5-8(13)7-10(9)12(16)17;1-3-13(4-2)11(14)9-5-7-10(12)8-6-9/h5-7,16-17H,3-4H2,1-2H3;5-8H,3-4H2,1-2H3.
What are the key properties of 4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid?
4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid has a molecular weight of 467.20 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-diethylbenzamide;[5-chloro-2-(diethylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 161427394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).