[(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone

C22H25NO3 — CID 102485815

IUPAC[(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)OC[C@]2(CO)Cc1ccccc1)N1CCCCC1
InChIInChI=1S/C22H25NO3/c24-15-22(14-17-7-3-1-4-8-17)16-26-20-13-18(9-10-19(20)22)21(25)23-11-5-2-6-12-23/h1,3-4,7-10,13,24H,2,5-6,11-12,14-16H2/t22-/m1/s1
InChIKeyJLGWAKSTLPCSBJ-JOCHJYFZSA-N
MW351.45 g/mol
LogP3.18
Rot. Bonds4

About [(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone

[(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone (PubChem CID 102485815) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone
PubChem CID102485815
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name[(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc2c(c1)OC[C@]2(CO)Cc1ccccc1)N1CCCCC1
InChIInChI=1S/C22H25NO3/c24-15-22(14-17-7-3-1-4-8-17)16-26-20-13-18(9-10-19(20)22)21(25)23-11-5-2-6-12-23/h1,3-4,7-10,13,24H,2,5-6,11-12,14-16H2/t22-/m1/s1
InChIKeyJLGWAKSTLPCSBJ-JOCHJYFZSA-N
XLogP3.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(4-chlorophenyl)methyl]-3-methyl-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone
CID 44626400
(1-benzyl-1-methyl-2,3-dihydroinden-5-yl)-piperidin-1-ylmethanone
CID 159024490
(3-benzyl-3-methyl-2H-1-benzofuran-6-yl)-piperidin-1-ylmethanone;methyl 3-benzyl-3-methyl-2H-1-benzofuran-6-carboxylate;methyl 4-iodo-3-(2-methylprop-2-enoxy)benzoate
CID 159703589
[3-benzyl-3-(methoxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanol
CID 139316164
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
[3-[[benzyl(furan-2-ylmethyl)amino]methyl]phenyl]-piperidin-1-ylmethanone
CID 60527668
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
azocan-1-yl-(2-benzylphenyl)methanone
CID 112793165
(3R,4S)-1-(1,3-benzodioxole-5-carbonyl)-4-benzyl-3-hydroxypiperidine-4-carboxylic acid
CID 157018241

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone?
The IUPAC name of [(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone (CID 102485815) is [(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone is O=C(c1ccc2c(c1)OC[C@]2(CO)Cc1ccccc1)N1CCCCC1.
What is the InChIKey of [(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone?
The InChIKey is JLGWAKSTLPCSBJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25NO3/c24-15-22(14-17-7-3-1-4-8-17)16-26-20-13-18(9-10-19(20)22)21(25)23-11-5-2-6-12-23/h1,3-4,7-10,13,24H,2,5-6,11-12,14-16H2/t22-/m1/s1.
What are the key properties of [(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone?
[(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone has a molecular weight of 351.45 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-benzyl-3-(hydroxymethyl)-2H-1-benzofuran-6-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 102485815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).