[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone

C26H28N2O3 — CID 42623449

IUPAC[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(CCc4ccccc4)o3)CC1)CO2
InChIInChI=1S/C26H28N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,6,8,12-15,17-18,27H2
InChIKeyZAYVAVPKZNUPIN-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.09
Rot. Bonds5

About [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone

[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone (PubChem CID 42623449) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone
PubChem CID42623449
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(CCc4ccccc4)o3)CC1)CO2
InChIInChI=1S/C26H28N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,6,8,12-15,17-18,27H2
InChIKeyZAYVAVPKZNUPIN-UHFFFAOYSA-N
XLogP4.09
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone?
The IUPAC name of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone (CID 42623449) is [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone.
What is the SMILES notation for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone?
The canonical SMILES for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone is NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(CCc4ccccc4)o3)CC1)CO2.
What is the InChIKey of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone?
The InChIKey is ZAYVAVPKZNUPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,6,8,12-15,17-18,27H2.
What are the key properties of [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone?
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone has a molecular weight of 416.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(2-phenylethyl)furan-2-yl]methanone is sourced from PubChem (CID 42623449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).