N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide

C22H25ClN2O6 — CID 10460507

IUPACN-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
SMILESCC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Oc1ccc(Cl)cc1O2
InChIInChI=1S/C22H25ClN2O6/c1-14(26)24-18-4-3-16(27)11-20(18)29-13-17(28)12-25-8-6-22(7-9-25)30-19-5-2-15(23)10-21(19)31-22/h2-5,10-11,17,27-28H,6-9,12-13H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyPRCGNNOLGSGSJZ-KRWDZBQOSA-N
MW448.90 g/mol
LogP3.01
Rot. Bonds6

About N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide

N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide (PubChem CID 10460507) has the molecular formula C22H25ClN2O6 and a molecular weight of 448.90 g/mol. Its IUPAC name is N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
PubChem CID10460507
Molecular FormulaC22H25ClN2O6
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC NameN-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
SMILESCC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Oc1ccc(Cl)cc1O2
InChIInChI=1S/C22H25ClN2O6/c1-14(26)24-18-4-3-16(27)11-20(18)29-13-17(28)12-25-8-6-22(7-9-25)30-19-5-2-15(23)10-21(19)31-22/h2-5,10-11,17,27-28H,6-9,12-13H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyPRCGNNOLGSGSJZ-KRWDZBQOSA-N
XLogP3.01
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 25057688
N-[2-[(2R)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 25057687
N-[2-[(2S)-2-amino-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)propoxy]-4-hydroxyphenyl]acetamide
CID 71570633
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
(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
N-[2-[(2R)-3-(5-chlorospiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl)-2-hydroxypropoxy]phenyl]acetamide
CID 68963446
N-[2-[(2R)-3-[4-[(4-chlorophenyl)methyl]-2-oxopiperazin-1-yl]-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide
CID 25116462
2-[(2R)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-N-(cyclopropylmethyl)-4-hydroxybenzamide
CID 68959680

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide?
The IUPAC name of N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide (CID 10460507) is N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide?
The canonical SMILES for N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide is CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Oc1ccc(Cl)cc1O2.
What is the InChIKey of N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide?
The InChIKey is PRCGNNOLGSGSJZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25ClN2O6/c1-14(26)24-18-4-3-16(27)11-20(18)29-13-17(28)12-25-8-6-22(7-9-25)30-19-5-2-15(23)10-21(19)31-22/h2-5,10-11,17,27-28H,6-9,12-13H2,1H3,(H,24,26)/t17-/m0/s1.
What are the key properties of N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide?
N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide has a molecular weight of 448.90 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-3-(5-chlorospiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-hydroxyphenyl]acetamide is sourced from PubChem (CID 10460507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).