[2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid

C21H40BN3O3 — CID 140644240

IUPAC[2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid
SMILESCN(CC1CCCCC1B(O)O)C1CCN(C(=O)C2CCCC(CN)C2)CC1
InChIInChI=1S/C21H40BN3O3/c1-24(15-18-6-2-3-8-20(18)22(27)28)19-9-11-25(12-10-19)21(26)17-7-4-5-16(13-17)14-23/h16-20,27-28H,2-15,23H2,1H3
InChIKeyYBGRHRSUTQZUFD-UHFFFAOYSA-N
MW393.38 g/mol
LogP1.71
Rot. Bonds6

About [2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid

[2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid (PubChem CID 140644240) has the molecular formula C21H40BN3O3 and a molecular weight of 393.38 g/mol. Its IUPAC name is [2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid.

Molecular Properties

Compound Name[2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid
PubChem CID140644240
Molecular FormulaC21H40BN3O3
Molecular Weight393.38 g/mol
Exact Mass393.32
IUPAC Name[2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid
SMILESCN(CC1CCCCC1B(O)O)C1CCN(C(=O)C2CCCC(CN)C2)CC1
InChIInChI=1S/C21H40BN3O3/c1-24(15-18-6-2-3-8-20(18)22(27)28)19-9-11-25(12-10-19)21(26)17-7-4-5-16(13-17)14-23/h16-20,27-28H,2-15,23H2,1H3
InChIKeyYBGRHRSUTQZUFD-UHFFFAOYSA-N
XLogP1.71
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid?
The IUPAC name of [2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid (CID 140644240) is [2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid.
What is the SMILES notation for [2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid?
The canonical SMILES for [2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid is CN(CC1CCCCC1B(O)O)C1CCN(C(=O)C2CCCC(CN)C2)CC1.
What is the InChIKey of [2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid?
The InChIKey is YBGRHRSUTQZUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40BN3O3/c1-24(15-18-6-2-3-8-20(18)22(27)28)19-9-11-25(12-10-19)21(26)17-7-4-5-16(13-17)14-23/h16-20,27-28H,2-15,23H2,1H3.
What are the key properties of [2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid?
[2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid has a molecular weight of 393.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid is sourced from PubChem (CID 140644240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).