1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one

C26H32N2O2 — CID 67279501

IUPAC1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)N1CCC2(CC1)COc1ccc(CN)cc12)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H32N2O2/c1-18(20-6-8-21(9-7-20)25(2,3)4)24(29)28-13-11-26(12-14-28)17-30-23-10-5-19(16-27)15-22(23)26/h5-10,15H,1,11-14,16-17,27H2,2-4H3
InChIKeyXSFRXJXONIOESS-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.41
Rot. Bonds3

About 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one

1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one (PubChem CID 67279501) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one
PubChem CID67279501
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one
SMILESC=C(C(=O)N1CCC2(CC1)COc1ccc(CN)cc12)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H32N2O2/c1-18(20-6-8-21(9-7-20)25(2,3)4)24(29)28-13-11-26(12-14-28)17-30-23-10-5-19(16-27)15-22(23)26/h5-10,15H,1,11-14,16-17,27H2,2-4H3
InChIKeyXSFRXJXONIOESS-UHFFFAOYSA-N
XLogP4.41
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one?
The IUPAC name of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one (CID 67279501) is 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one is C=C(C(=O)N1CCC2(CC1)COc1ccc(CN)cc12)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one?
The InChIKey is XSFRXJXONIOESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-18(20-6-8-21(9-7-20)25(2,3)4)24(29)28-13-11-26(12-14-28)17-30-23-10-5-19(16-27)15-22(23)26/h5-10,15H,1,11-14,16-17,27H2,2-4H3.
What are the key properties of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one?
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one has a molecular weight of 404.55 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-tert-butylphenyl)prop-2-en-1-one is sourced from PubChem (CID 67279501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).