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

C24H29ClN2O5 — CID 10389562

IUPACN-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
InChIInChI=1S/C24H29ClN2O5/c1-16(28)26-21-5-4-20(30-2)12-23(21)31-15-19(29)14-27-9-7-24(8-10-27)13-17-11-18(25)3-6-22(17)32-24/h3-6,11-12,19,29H,7-10,13-15H2,1-2H3,(H,26,28)/t19-/m0/s1
InChIKeyQWHNOQNYFNTBJI-IBGZPJMESA-N
MW460.96 g/mol
LogP3.52
Rot. Bonds7

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

N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide (PubChem CID 10389562) has the molecular formula C24H29ClN2O5 and a molecular weight of 460.96 g/mol. Its IUPAC name is N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide
PubChem CID10389562
Molecular FormulaC24H29ClN2O5
Molecular Weight460.96 g/mol
Exact Mass460.18
IUPAC NameN-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1
InChIInChI=1S/C24H29ClN2O5/c1-16(28)26-21-5-4-20(30-2)12-23(21)31-15-19(29)14-27-9-7-24(8-10-27)13-17-11-18(25)3-6-22(17)32-24/h3-6,11-12,19,29H,7-10,13-15H2,1-2H3,(H,26,28)/t19-/m0/s1
InChIKeyQWHNOQNYFNTBJI-IBGZPJMESA-N
XLogP3.52
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.96
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide?
The IUPAC name of N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide (CID 10389562) is N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide?
The canonical SMILES for N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide is COc1ccc(NC(C)=O)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1.
What is the InChIKey of N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide?
The InChIKey is QWHNOQNYFNTBJI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29ClN2O5/c1-16(28)26-21-5-4-20(30-2)12-23(21)31-15-19(29)14-27-9-7-24(8-10-27)13-17-11-18(25)3-6-22(17)32-24/h3-6,11-12,19,29H,7-10,13-15H2,1-2H3,(H,26,28)/t19-/m0/s1.
What are the key properties of N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide?
N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide has a molecular weight of 460.96 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-3-(5-chlorospiro[3H-1-benzofuran-2,4'-piperidine]-1'-yl)-2-hydroxypropoxy]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 10389562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).