2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide

C25H31ClN2O4 — CID 58948206

IUPAC2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OC(CO)c1ccccc12
InChIInChI=1S/C25H31ClN2O4/c1-27(2)24(31)18(13-17-14-19(30)7-8-22(17)26)15-28-11-9-25(10-12-28)21-6-4-3-5-20(21)23(16-29)32-25/h3-8,14,18,23,29-30H,9-13,15-16H2,1-2H3
InChIKeyYHEBOGAPOCCAHF-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.35
Rot. Bonds6

About 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide

2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide (PubChem CID 58948206) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide
PubChem CID58948206
Molecular FormulaC25H31ClN2O4
Molecular Weight458.99 g/mol
Exact Mass458.20
IUPAC Name2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OC(CO)c1ccccc12
InChIInChI=1S/C25H31ClN2O4/c1-27(2)24(31)18(13-17-14-19(30)7-8-22(17)26)15-28-11-9-25(10-12-28)21-6-4-3-5-20(21)23(16-29)32-25/h3-8,14,18,23,29-30H,9-13,15-16H2,1-2H3
InChIKeyYHEBOGAPOCCAHF-UHFFFAOYSA-N
XLogP3.35
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide?
The IUPAC name of 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide (CID 58948206) is 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide is CN(C)C(=O)C(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OC(CO)c1ccccc12.
What is the InChIKey of 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide?
The InChIKey is YHEBOGAPOCCAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O4/c1-27(2)24(31)18(13-17-14-19(30)7-8-22(17)26)15-28-11-9-25(10-12-28)21-6-4-3-5-20(21)23(16-29)32-25/h3-8,14,18,23,29-30H,9-13,15-16H2,1-2H3.
What are the key properties of 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide?
2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide has a molecular weight of 458.99 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-hydroxyphenyl)methyl]-3-[1-(hydroxymethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 58948206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).