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

C23H28ClN3O4 — CID 71570633

IUPACN-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide
SMILESCC(=O)Nc1ccc(O)cc1OC[C@@H](N)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C23H28ClN3O4/c1-15(28)26-20-4-3-19(29)11-22(20)30-14-18(25)13-27-8-6-23(7-9-27)12-16-10-17(24)2-5-21(16)31-23/h2-5,10-11,18,29H,6-9,12-14,25H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeyYUOTTWWEVRTDOU-SFHVURJKSA-N
MW445.95 g/mol
LogP3.18
Rot. Bonds6

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

N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide (PubChem CID 71570633) has the molecular formula C23H28ClN3O4 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide
PubChem CID71570633
Molecular FormulaC23H28ClN3O4
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC NameN-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide
SMILESCC(=O)Nc1ccc(O)cc1OC[C@@H](N)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIInChI=1S/C23H28ClN3O4/c1-15(28)26-20-4-3-19(29)11-22(20)30-14-18(25)13-27-8-6-23(7-9-27)12-16-10-17(24)2-5-21(16)31-23/h2-5,10-11,18,29H,6-9,12-14,25H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeyYUOTTWWEVRTDOU-SFHVURJKSA-N
XLogP3.18
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
N-[2-[(2S)-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 10094212
1-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]-3-cyclopropylurea
CID 72945510
2-[4-acetamido-3-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenoxy]acetic acid
CID 42602403
N-[2-[(2S)-2-amino-3-(5-fluorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-methoxyphenyl]acetamide
CID 68818375
[(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
(2,2,2-trifluoroacetyl) 4-acetamido-3-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]benzoate
CID 87636261
N-(2-acetamidoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
CID 68961231
N-(2-acetamidoethyl)-2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
CID 10391877
[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-fluorophenyl]urea
CID 10482996
N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 10460507
N-(2-aminoethyl)-2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxybenzamide
CID 68961999

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide?
The IUPAC name of N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide (CID 71570633) is N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide?
The canonical SMILES for N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide is CC(=O)Nc1ccc(O)cc1OC[C@@H](N)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2.
What is the InChIKey of N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide?
The InChIKey is YUOTTWWEVRTDOU-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28ClN3O4/c1-15(28)26-20-4-3-19(29)11-22(20)30-14-18(25)13-27-8-6-23(7-9-27)12-16-10-17(24)2-5-21(16)31-23/h2-5,10-11,18,29H,6-9,12-14,25H2,1H3,(H,26,28)/t18-/m0/s1.
What are the key properties of N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide?
N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide has a molecular weight of 445.95 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide is sourced from PubChem (CID 71570633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).