N-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide

C24H31N3O4 — CID 68817337

IUPACN-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2ccccc2O3)c1
InChIInChI=1S/C24H31N3O4/c1-17(28)26-21-8-7-20(29-2)13-23(21)30-16-19(25)15-27-11-9-24(10-12-27)14-18-5-3-4-6-22(18)31-24/h3-8,13,19H,9-12,14-16,25H2,1-2H3,(H,26,28)/t19-/m0/s1
InChIKeyVNNNTNKEXAIYHX-IBGZPJMESA-N
MW425.53 g/mol
LogP2.83
Rot. Bonds7

About N-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide

N-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide (PubChem CID 68817337) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is N-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide
PubChem CID68817337
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC NameN-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2ccccc2O3)c1
InChIInChI=1S/C24H31N3O4/c1-17(28)26-21-8-7-20(29-2)13-23(21)30-16-19(25)15-27-11-9-24(10-12-27)14-18-5-3-4-6-22(18)31-24/h3-8,13,19H,9-12,14-16,25H2,1-2H3,(H,26,28)/t19-/m0/s1
InChIKeyVNNNTNKEXAIYHX-IBGZPJMESA-N
XLogP2.83
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide?
The IUPAC name of N-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide (CID 68817337) is N-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide?
The canonical SMILES for N-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide is COc1ccc(NC(C)=O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2ccccc2O3)c1.
What is the InChIKey of N-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide?
The InChIKey is VNNNTNKEXAIYHX-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O4/c1-17(28)26-21-8-7-20(29-2)13-23(21)30-16-19(25)15-27-11-9-24(10-12-27)14-18-5-3-4-6-22(18)31-24/h3-8,13,19H,9-12,14-16,25H2,1-2H3,(H,26,28)/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide?
N-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-amino-3-spiro[3H-1-benzofuran-2,4'-piperidine]-1'-ylpropoxy]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 68817337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).