[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid

C20H25BN2O3 — CID 67115113

IUPAC[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)Cc3ccc(B(O)O)cc3)CC2)c1
InChIInChI=1S/C20H25BN2O3/c22-14-16-2-1-3-18(12-16)17-8-10-23(11-9-17)20(24)13-15-4-6-19(7-5-15)21(25)26/h1-7,12,17,25-26H,8-11,13-14,22H2
InChIKeyHWDJZITVCQQLIQ-UHFFFAOYSA-N
MW352.24 g/mol
LogP0.77
Rot. Bonds5

About [4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid

[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid (PubChem CID 67115113) has the molecular formula C20H25BN2O3 and a molecular weight of 352.24 g/mol. Its IUPAC name is [4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid
PubChem CID67115113
Molecular FormulaC20H25BN2O3
Molecular Weight352.24 g/mol
Exact Mass352.20
IUPAC Name[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)Cc3ccc(B(O)O)cc3)CC2)c1
InChIInChI=1S/C20H25BN2O3/c22-14-16-2-1-3-18(12-16)17-8-10-23(11-9-17)20(24)13-15-4-6-19(7-5-15)21(25)26/h1-7,12,17,25-26H,8-11,13-14,22H2
InChIKeyHWDJZITVCQQLIQ-UHFFFAOYSA-N
XLogP0.77
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 50.77
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-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-2-hydroxybenzamide
CID 67115123
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 69028590
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 23587168
[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid
CID 90206990
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-5-phenylpentan-1-one
CID 23587223
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one
CID 74066906
2-[4-[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]benzo[f][1,3,2]benzodioxaborol-2-yl]phenyl]-1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]ethanone
CID 71009023
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid
CID 90207008
[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-3-yl]boronic acid
CID 90207011
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid?
The IUPAC name of [4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid (CID 67115113) is [4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid.
What is the SMILES notation for [4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid?
The canonical SMILES for [4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid is NCc1cccc(C2CCN(C(=O)Cc3ccc(B(O)O)cc3)CC2)c1.
What is the InChIKey of [4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid?
The InChIKey is HWDJZITVCQQLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O3/c22-14-16-2-1-3-18(12-16)17-8-10-23(11-9-17)20(24)13-15-4-6-19(7-5-15)21(25)26/h1-7,12,17,25-26H,8-11,13-14,22H2.
What are the key properties of [4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid?
[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid has a molecular weight of 352.24 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid is sourced from PubChem (CID 67115113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).