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

C22H24N2O2 — CID 25113124

IUPAC(E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)/C=C/c3ccccc3)CC1)CO2
InChIInChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+
InChIKeyRQWYWHUKHYFIPB-VQHVLOKHSA-N
MW348.45 g/mol
LogP3.11
Rot. Bonds3

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

(E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one (PubChem CID 25113124) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one
PubChem CID25113124
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one
SMILESNCc1ccc2c(c1)C1(CCN(C(=O)/C=C/c3ccccc3)CC1)CO2
InChIInChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+
InChIKeyRQWYWHUKHYFIPB-VQHVLOKHSA-N
XLogP3.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.11
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 (E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one (CID 25113124) is (E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one is NCc1ccc2c(c1)C1(CCN(C(=O)/C=C/c3ccccc3)CC1)CO2.
What is the InChIKey of (E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one?
The InChIKey is RQWYWHUKHYFIPB-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+.
What are the key properties of (E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one?
(E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one has a molecular weight of 348.45 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 25113124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).