[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid

C16H25BN2O3 — CID 140735009

IUPAC[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid
SMILESCc1cc(C(=O)NC2CCC(N(C)C)CC2)ccc1B(O)O
InChIInChI=1S/C16H25BN2O3/c1-11-10-12(4-9-15(11)17(21)22)16(20)18-13-5-7-14(8-6-13)19(2)3/h4,9-10,13-14,21-22H,5-8H2,1-3H3,(H,18,20)
InChIKeyRYDXXASACWBXNW-UHFFFAOYSA-N
MW304.20 g/mol
LogP0.28
Rot. Bonds4

About [4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid

[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid (PubChem CID 140735009) has the molecular formula C16H25BN2O3 and a molecular weight of 304.20 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid
PubChem CID140735009
Molecular FormulaC16H25BN2O3
Molecular Weight304.20 g/mol
Exact Mass304.20
IUPAC Name[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid
SMILESCc1cc(C(=O)NC2CCC(N(C)C)CC2)ccc1B(O)O
InChIInChI=1S/C16H25BN2O3/c1-11-10-12(4-9-15(11)17(21)22)16(20)18-13-5-7-14(8-6-13)19(2)3/h4,9-10,13-14,21-22H,5-8H2,1-3H3,(H,18,20)
InChIKeyRYDXXASACWBXNW-UHFFFAOYSA-N
XLogP0.28
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(cyclopropylcarbamoyl)-2-methylphenyl]boronic acid
CID 129359426
4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylbenzoic acid
CID 91397175
N-cyclobutyl-3,4-dimethylbenzamide;ethane
CID 142916267
3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 81476356
4-bromo-N-cyclopentyl-3-methylbenzamide
CID 46738751
4-amino-N-cyclohexyl-3-methylbenzamide
CID 16773559
N-cyclohexyl-4-hydroxy-3-methylbenzamide
CID 113355938
4-amino-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43373277
4-[(3-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63194787
N-(1-ethylpiperidin-4-yl)-3,4-dimethylbenzamide
CID 17249701
N-(4-aminocyclohexyl)-3-hydroxy-4-methylbenzamide
CID 43653129
N-[3-(dimethylamino)cyclopentyl]-4-ethylbenzamide
CID 75396929

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid?
The IUPAC name of [4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid (CID 140735009) is [4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid.
What is the SMILES notation for [4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid?
The canonical SMILES for [4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid is Cc1cc(C(=O)NC2CCC(N(C)C)CC2)ccc1B(O)O.
What is the InChIKey of [4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid?
The InChIKey is RYDXXASACWBXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O3/c1-11-10-12(4-9-15(11)17(21)22)16(20)18-13-5-7-14(8-6-13)19(2)3/h4,9-10,13-14,21-22H,5-8H2,1-3H3,(H,18,20).
What are the key properties of [4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid?
[4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid has a molecular weight of 304.20 g/mol, XLogP of 0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)cyclohexyl]carbamoyl]-2-methylphenyl]boronic acid is sourced from PubChem (CID 140735009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).