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

C22H23ClN2O2 — CID 67279622

IUPAC1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)prop-2-en-1-one
SMILESC=C(C(=O)N1CCC2(CC1)COc1ccc(CN)cc12)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O2/c1-15(17-3-5-18(23)6-4-17)21(26)25-10-8-22(9-11-25)14-27-20-7-2-16(13-24)12-19(20)22/h2-7,12H,1,8-11,13-14,24H2
InChIKeyCMMKIFMZDJMUOH-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.76
Rot. Bonds3

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

1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 67279622) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)prop-2-en-1-one
PubChem CID67279622
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Name1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)prop-2-en-1-one
SMILESC=C(C(=O)N1CCC2(CC1)COc1ccc(CN)cc12)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O2/c1-15(17-3-5-18(23)6-4-17)21(26)25-10-8-22(9-11-25)14-27-20-7-2-16(13-24)12-19(20)22/h2-7,12H,1,8-11,13-14,24H2
InChIKeyCMMKIFMZDJMUOH-UHFFFAOYSA-N
XLogP3.76
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.76
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-chlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)prop-2-en-1-one (CID 67279622) is 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)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-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)prop-2-en-1-one is C=C(C(=O)N1CCC2(CC1)COc1ccc(CN)cc12)c1ccc(Cl)cc1.
What is the InChIKey of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is CMMKIFMZDJMUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-15(17-3-5-18(23)6-4-17)21(26)25-10-8-22(9-11-25)14-27-20-7-2-16(13-24)12-19(20)22/h2-7,12H,1,8-11,13-14,24H2.
What are the key properties of 1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)prop-2-en-1-one?
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 382.89 g/mol, XLogP of 3.76, 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-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 67279622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).