(2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide

C24H31N3O2 — CID 54585395

IUPAC(2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)NCCCN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C24H31N3O2/c25-22(17-19-7-2-1-3-8-19)23(28)26-13-6-14-27-15-11-24(12-16-27)21-10-5-4-9-20(21)18-29-24/h1-5,7-10,22H,6,11-18,25H2,(H,26,28)/t22-/m0/s1
InChIKeyGFPQCZLWUPCRME-QFIPXVFZSA-N
MW393.53 g/mol
LogP2.58
Rot. Bonds7

About (2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide

(2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide (PubChem CID 54585395) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide
PubChem CID54585395
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)NCCCN1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C24H31N3O2/c25-22(17-19-7-2-1-3-8-19)23(28)26-13-6-14-27-15-11-24(12-16-27)21-10-5-4-9-20(21)18-29-24/h1-5,7-10,22H,6,11-18,25H2,(H,26,28)/t22-/m0/s1
InChIKeyGFPQCZLWUPCRME-QFIPXVFZSA-N
XLogP2.58
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide?
The IUPAC name of (2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide (CID 54585395) is (2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide.
What is the SMILES notation for (2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide?
The canonical SMILES for (2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide is N[C@@H](Cc1ccccc1)C(=O)NCCCN1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of (2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide?
The InChIKey is GFPQCZLWUPCRME-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31N3O2/c25-22(17-19-7-2-1-3-8-19)23(28)26-13-6-14-27-15-11-24(12-16-27)21-10-5-4-9-20(21)18-29-24/h1-5,7-10,22H,6,11-18,25H2,(H,26,28)/t22-/m0/s1.
What are the key properties of (2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide?
(2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide has a molecular weight of 393.53 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)propanamide is sourced from PubChem (CID 54585395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).