[3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid

C16H16BClN2O4 — CID 90432347

IUPAC[3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid
SMILESCc1cc(C)cc(C(=O)NNC(=O)c2ccc(B(O)O)cc2Cl)c1
InChIInChI=1S/C16H16BClN2O4/c1-9-5-10(2)7-11(6-9)15(21)19-20-16(22)13-4-3-12(17(23)24)8-14(13)18/h3-8,23-24H,1-2H3,(H,19,21)(H,20,22)
InChIKeySHVPVAMSVTXFAB-UHFFFAOYSA-N
MW346.58 g/mol
LogP0.71
Rot. Bonds3

About [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid

[3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid (PubChem CID 90432347) has the molecular formula C16H16BClN2O4 and a molecular weight of 346.58 g/mol. Its IUPAC name is [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid
PubChem CID90432347
Molecular FormulaC16H16BClN2O4
Molecular Weight346.58 g/mol
Exact Mass346.09
IUPAC Name[3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid
SMILESCc1cc(C)cc(C(=O)NNC(=O)c2ccc(B(O)O)cc2Cl)c1
InChIInChI=1S/C16H16BClN2O4/c1-9-5-10(2)7-11(6-9)15(21)19-20-16(22)13-4-3-12(17(23)24)8-14(13)18/h3-8,23-24H,1-2H3,(H,19,21)(H,20,22)
InChIKeySHVPVAMSVTXFAB-UHFFFAOYSA-N
XLogP0.71
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.58
LogP ≤ 50.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[4-[(3,5-dimethylbenzoyl)amino]phenyl]benzamide
CID 2206480
5-chloro-N'-(3,5-dimethylbenzoyl)-2-methoxybenzohydrazide
CID 2469214
[3-chloro-4-[2-(prop-2-enoylamino)ethylcarbamoyl]phenyl]boronic acid
CID 169268662
[4-chloro-3-(hydrazinecarbonyl)phenyl]boronic acid
CID 130058696
[(3,5-dimethylbenzoyl)amino]thiourea
CID 14091240
N'-(2-chlorobenzoyl)-3,5-dimethoxy-4-methylbenzohydrazide
CID 35930751
N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide
CID 70240593
3,5-dichloro-4-methoxy-N'-(4-methylbenzoyl)benzohydrazide
CID 9366541
2-chloro-N,4-dimethylbenzamide;ethane
CID 143942674
2,4-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 7600084
3-[(2,4-dichlorobenzoyl)amino]-1,1-dimethylurea
CID 134094710
3,5-dichloro-N'-(2-methylbenzoyl)benzohydrazide
CID 17133584

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid?
The IUPAC name of [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid (CID 90432347) is [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid?
The canonical SMILES for [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid is Cc1cc(C)cc(C(=O)NNC(=O)c2ccc(B(O)O)cc2Cl)c1.
What is the InChIKey of [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid?
The InChIKey is SHVPVAMSVTXFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BClN2O4/c1-9-5-10(2)7-11(6-9)15(21)19-20-16(22)13-4-3-12(17(23)24)8-14(13)18/h3-8,23-24H,1-2H3,(H,19,21)(H,20,22).
What are the key properties of [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid?
[3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid has a molecular weight of 346.58 g/mol, XLogP of 0.71, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[[(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 90432347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).