[2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid

C27H32BN3O3 — CID 71005450

IUPAC[2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid
SMILESCN(Cc1ccccc1B(O)O)c1cccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c1
InChIInChI=1S/C27H32BN3O3/c1-30(19-24-7-2-3-11-26(24)28(33)34)25-10-5-9-23(17-25)27(32)31-14-12-21(13-15-31)22-8-4-6-20(16-22)18-29/h2-11,16-17,21,33-34H,12-15,18-19,29H2,1H3
InChIKeyOPECVSRILHQOQI-UHFFFAOYSA-N
MW457.38 g/mol
LogP2.48
Rot. Bonds7

About [2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid

[2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid (PubChem CID 71005450) has the molecular formula C27H32BN3O3 and a molecular weight of 457.38 g/mol. Its IUPAC name is [2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid
PubChem CID71005450
Molecular FormulaC27H32BN3O3
Molecular Weight457.38 g/mol
Exact Mass457.25
IUPAC Name[2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid
SMILESCN(Cc1ccccc1B(O)O)c1cccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c1
InChIInChI=1S/C27H32BN3O3/c1-30(19-24-7-2-3-11-26(24)28(33)34)25-10-5-9-23(17-25)27(32)31-14-12-21(13-15-31)22-8-4-6-20(16-22)18-29/h2-11,16-17,21,33-34H,12-15,18-19,29H2,1H3
InChIKeyOPECVSRILHQOQI-UHFFFAOYSA-N
XLogP2.48
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[N-methyl-3-[4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]piperidine-1-carbonyl]anilino]methyl]phenyl]boronic acid
CID 71005440
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
[2-[[[3-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]-4-methyl-2-oxochromen-7-yl]-methylamino]methyl]phenyl]boronic acid
CID 89182506
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid
CID 90207008
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 22266034
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid
CID 90206990

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid (CID 71005450) is [2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid is CN(Cc1ccccc1B(O)O)c1cccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)c1.
What is the InChIKey of [2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid?
The InChIKey is OPECVSRILHQOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BN3O3/c1-30(19-24-7-2-3-11-26(24)28(33)34)25-10-5-9-23(17-25)27(32)31-14-12-21(13-15-31)22-8-4-6-20(16-22)18-29/h2-11,16-17,21,33-34H,12-15,18-19,29H2,1H3.
What are the key properties of [2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid?
[2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid has a molecular weight of 457.38 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid is sourced from PubChem (CID 71005450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).