N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide

C24H30FN3O4 — CID 68818375

IUPACN-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1
InChIInChI=1S/C24H30FN3O4/c1-16(29)27-21-5-4-20(30-2)12-23(21)31-15-19(26)14-28-9-7-24(8-10-28)13-17-11-18(25)3-6-22(17)32-24/h3-6,11-12,19H,7-10,13-15,26H2,1-2H3,(H,27,29)/t19-/m0/s1
InChIKeyVJDQUMOMMQQPTR-IBGZPJMESA-N
MW443.52 g/mol
LogP2.97
Rot. Bonds7

About N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide

N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide (PubChem CID 68818375) has the molecular formula C24H30FN3O4 and a molecular weight of 443.52 g/mol. Its IUPAC name is N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide
PubChem CID68818375
Molecular FormulaC24H30FN3O4
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC NameN-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1
InChIInChI=1S/C24H30FN3O4/c1-16(29)27-21-5-4-20(30-2)12-23(21)31-15-19(26)14-28-9-7-24(8-10-28)13-17-11-18(25)3-6-22(17)32-24/h3-6,11-12,19H,7-10,13-15,26H2,1-2H3,(H,27,29)/t19-/m0/s1
InChIKeyVJDQUMOMMQQPTR-IBGZPJMESA-N
XLogP2.97
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2R)-2-acetamido-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide
CID 68817003
N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 87292631
1-cyclopropyl-3-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]urea
CID 72945511
N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 10094212
N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide
CID 71570633
[4-fluoro-2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
CID 68958815
[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]urea
CID 68817380
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea
CID 10482996
2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid
CID 42602403
4-fluoro-2-[(2R)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoic acid;hydrochloride
CID 25012749
[(2S)-1-(2-acetamido-5-hydroxyphenoxy)-3-(5-methylspiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propan-2-yl] 2,2,2-trifluoroacetate
CID 87635888
2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxy-N-methylbenzamide
CID 10094211

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide?
The IUPAC name of N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide (CID 68818375) is N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide?
The canonical SMILES for N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide is COc1ccc(NC(C)=O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1.
What is the InChIKey of N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide?
The InChIKey is VJDQUMOMMQQPTR-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30FN3O4/c1-16(29)27-21-5-4-20(30-2)12-23(21)31-15-19(26)14-28-9-7-24(8-10-28)13-17-11-18(25)3-6-22(17)32-24/h3-6,11-12,19H,7-10,13-15,26H2,1-2H3,(H,27,29)/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide?
N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide has a molecular weight of 443.52 g/mol, XLogP of 2.97, 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-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 68818375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).