[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid

C23H25BN2O3 — CID 90206946

IUPAC[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)c3ccc4cccc(B(O)O)c4c3)CC2)c1
InChIInChI=1S/C23H25BN2O3/c25-15-16-3-1-5-19(13-16)17-9-11-26(12-10-17)23(27)20-8-7-18-4-2-6-22(24(28)29)21(18)14-20/h1-8,13-14,17,28-29H,9-12,15,25H2
InChIKeyBDADFWVRNJIUJH-UHFFFAOYSA-N
MW388.28 g/mol
LogP2.00
Rot. Bonds4

About [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid

[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid (PubChem CID 90206946) has the molecular formula C23H25BN2O3 and a molecular weight of 388.28 g/mol. Its IUPAC name is [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid.

Molecular Properties

Compound Name[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
PubChem CID90206946
Molecular FormulaC23H25BN2O3
Molecular Weight388.28 g/mol
Exact Mass388.20
IUPAC Name[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)c3ccc4cccc(B(O)O)c4c3)CC2)c1
InChIInChI=1S/C23H25BN2O3/c25-15-16-3-1-5-19(13-16)17-9-11-26(12-10-17)23(27)20-8-7-18-4-2-6-22(24(28)29)21(18)14-20/h1-8,13-14,17,28-29H,9-12,15,25H2
InChIKeyBDADFWVRNJIUJH-UHFFFAOYSA-N
XLogP2.00
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 52.00
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

[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid
CID 90207008
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[7-[hydroxy(dimethyl)silyl]naphthalen-2-yl]methanone
CID 90213570
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid
CID 71005450
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 23587338
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
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
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 23587361
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908

Frequently Asked Questions

What is the IUPAC name of [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid?
The IUPAC name of [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid (CID 90206946) is [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid.
What is the SMILES notation for [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid?
The canonical SMILES for [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid is NCc1cccc(C2CCN(C(=O)c3ccc4cccc(B(O)O)c4c3)CC2)c1.
What is the InChIKey of [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid?
The InChIKey is BDADFWVRNJIUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BN2O3/c25-15-16-3-1-5-19(13-16)17-9-11-26(12-10-17)23(27)20-8-7-18-4-2-6-22(24(28)29)21(18)14-20/h1-8,13-14,17,28-29H,9-12,15,25H2.
What are the key properties of [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid?
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid has a molecular weight of 388.28 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid is sourced from PubChem (CID 90206946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).