[4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid

C14H20BNO3 — CID 71430774

IUPAC[4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid
SMILESO=C(NCC1CCCCC1)c1ccc(B(O)O)cc1
InChIInChI=1S/C14H20BNO3/c17-14(16-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(18)19/h6-9,11,18-19H,1-5,10H2,(H,16,17)
InChIKeyQSSLZESUVZGHID-UHFFFAOYSA-N
MW261.13 g/mol
LogP0.68
Rot. Bonds4

About [4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid

[4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid (PubChem CID 71430774) has the molecular formula C14H20BNO3 and a molecular weight of 261.13 g/mol. Its IUPAC name is [4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid
PubChem CID71430774
Molecular FormulaC14H20BNO3
Molecular Weight261.13 g/mol
Exact Mass261.15
IUPAC Name[4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid
SMILESO=C(NCC1CCCCC1)c1ccc(B(O)O)cc1
InChIInChI=1S/C14H20BNO3/c17-14(16-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(18)19/h6-9,11,18-19H,1-5,10H2,(H,16,17)
InChIKeyQSSLZESUVZGHID-UHFFFAOYSA-N
XLogP0.68
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 42992498
N-(cyclopentylmethyl)-4-sulfanylbenzamide
CID 107022611
[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid
CID 99773201
4-acetamido-N-(cyclohexylmethyl)benzamide
CID 2096141
N-(cyclohexylmethyl)-3,4-dimethylbenzamide
CID 55349047
N-(cyclohexylmethyl)-4-prop-2-enoxybenzamide
CID 55570164
N-(cyclohexylmethyl)-4-propan-2-ylsulfanylbenzamide
CID 55835118
6-bromo-N-(cyclohexylmethyl)naphthalene-2-carboxamide
CID 115353943
4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
CID 2666739
N-(cyclobutylmethyl)-4-sulfamoylbenzamide
CID 43298916
3-amino-N-(cyclohexylmethyl)-4-methylbenzamide
CID 43371353
N-(cyclohexylmethyl)-1H-pyrazole-4-carboxamide
CID 6734414

Frequently Asked Questions

What is the IUPAC name of [4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid?
The IUPAC name of [4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid (CID 71430774) is [4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid.
What is the SMILES notation for [4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid?
The canonical SMILES for [4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid is O=C(NCC1CCCCC1)c1ccc(B(O)O)cc1.
What is the InChIKey of [4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid?
The InChIKey is QSSLZESUVZGHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BNO3/c17-14(16-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(18)19/h6-9,11,18-19H,1-5,10H2,(H,16,17).
What are the key properties of [4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid?
[4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid has a molecular weight of 261.13 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyclohexylmethylcarbamoyl)phenyl]boronic acid is sourced from PubChem (CID 71430774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).