[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone

C24H44N2O3Si — CID 140644467

IUPAC[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone
SMILESC[Si](C)(O)CC1CC2C(CCCC2C(=O)N2CCC(C3CCCC(CN)C3)CC2)O1
InChIInChI=1S/C24H44N2O3Si/c1-30(2,28)16-20-14-22-21(7-4-8-23(22)29-20)24(27)26-11-9-18(10-12-26)19-6-3-5-17(13-19)15-25/h17-23,28H,3-16,25H2,1-2H3
InChIKeySEOUABBCSBGBBG-UHFFFAOYSA-N
MW436.71 g/mol
LogP3.76
Rot. Bonds5

About [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone

[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone (PubChem CID 140644467) has the molecular formula C24H44N2O3Si and a molecular weight of 436.71 g/mol. Its IUPAC name is [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone.

Molecular Properties

Compound Name[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone
PubChem CID140644467
Molecular FormulaC24H44N2O3Si
Molecular Weight436.71 g/mol
Exact Mass436.31
IUPAC Name[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone
SMILESC[Si](C)(O)CC1CC2C(CCCC2C(=O)N2CCC(C3CCCC(CN)C3)CC2)O1
InChIInChI=1S/C24H44N2O3Si/c1-30(2,28)16-20-14-22-21(7-4-8-23(22)29-20)24(27)26-11-9-18(10-12-26)19-6-3-5-17(13-19)15-25/h17-23,28H,3-16,25H2,1-2H3
InChIKeySEOUABBCSBGBBG-UHFFFAOYSA-N
XLogP3.76
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.71
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone?
The IUPAC name of [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone (CID 140644467) is [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone.
What is the SMILES notation for [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone?
The canonical SMILES for [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone is C[Si](C)(O)CC1CC2C(CCCC2C(=O)N2CCC(C3CCCC(CN)C3)CC2)O1.
What is the InChIKey of [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone?
The InChIKey is SEOUABBCSBGBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O3Si/c1-30(2,28)16-20-14-22-21(7-4-8-23(22)29-20)24(27)26-11-9-18(10-12-26)19-6-3-5-17(13-19)15-25/h17-23,28H,3-16,25H2,1-2H3.
What are the key properties of [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone?
[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone has a molecular weight of 436.71 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone is sourced from PubChem (CID 140644467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).