[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid

C13H19BN2O3 — CID 140843225

IUPAC[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid
SMILESCN1CCC(NC(=O)c2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C13H19BN2O3/c1-16-8-6-12(7-9-16)15-13(17)10-2-4-11(5-3-10)14(18)19/h2-5,12,18-19H,6-9H2,1H3,(H,15,17)
InChIKeyQKOCJDNVRYHCHX-UHFFFAOYSA-N
MW262.12 g/mol
LogP-0.81
Rot. Bonds3

About [4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid

[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid (PubChem CID 140843225) has the molecular formula C13H19BN2O3 and a molecular weight of 262.12 g/mol. Its IUPAC name is [4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid
PubChem CID140843225
Molecular FormulaC13H19BN2O3
Molecular Weight262.12 g/mol
Exact Mass262.15
IUPAC Name[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid
SMILESCN1CCC(NC(=O)c2ccc(B(O)O)cc2)CC1
InChIInChI=1S/C13H19BN2O3/c1-16-8-6-12(7-9-16)15-13(17)10-2-4-11(5-3-10)14(18)19/h2-5,12,18-19H,6-9H2,1H3,(H,15,17)
InChIKeyQKOCJDNVRYHCHX-UHFFFAOYSA-N
XLogP-0.81
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.12
LogP ≤ 5-0.81
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

ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
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CID 43373646
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CID 47114509
4-amino-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 43373277
N-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 47116639
4-fluoro-N-(1-methylpyrrolidin-3-yl)benzamide
CID 47368477
4-bromo-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 54252935
4-amino-3-hydroxy-N-(1-methylpiperidin-4-yl)benzamide
CID 89070568
4-[dimethylsulfamoyl(methyl)amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 53278389
N-(1-methylpiperidin-4-yl)pyrimidine-5-carboxamide
CID 110466807
3,5-diamino-N-(1-methylpiperidin-4-yl)benzamide
CID 61094399
N-(1-methylpiperidin-4-yl)-4-(prop-2-enylsulfamoyl)benzamide
CID 31098524

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid?
The IUPAC name of [4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid (CID 140843225) is [4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid?
The canonical SMILES for [4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid is CN1CCC(NC(=O)c2ccc(B(O)O)cc2)CC1.
What is the InChIKey of [4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid?
The InChIKey is QKOCJDNVRYHCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BN2O3/c1-16-8-6-12(7-9-16)15-13(17)10-2-4-11(5-3-10)14(18)19/h2-5,12,18-19H,6-9H2,1H3,(H,15,17).
What are the key properties of [4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid?
[4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid has a molecular weight of 262.12 g/mol, XLogP of -0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]boronic acid is sourced from PubChem (CID 140843225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).