3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

C23H32N2O3 — CID 86902013

IUPAC3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCOc1ccc(CCC2CCCCN2Cc2noc3c2CCCC3)cc1OC
InChIInChI=1S/C23H32N2O3/c1-26-22-13-11-17(15-23(22)27-2)10-12-18-7-5-6-14-25(18)16-20-19-8-3-4-9-21(19)28-24-20/h11,13,15,18H,3-10,12,14,16H2,1-2H3
InChIKeyCHFWDHBTUROEDT-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.56
Rot. Bonds7

About 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole

3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (PubChem CID 86902013) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
PubChem CID86902013
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
SMILESCOc1ccc(CCC2CCCCN2Cc2noc3c2CCCC3)cc1OC
InChIInChI=1S/C23H32N2O3/c1-26-22-13-11-17(15-23(22)27-2)10-12-18-7-5-6-14-25(18)16-20-19-8-3-4-9-21(19)28-24-20/h11,13,15,18H,3-10,12,14,16H2,1-2H3
InChIKeyCHFWDHBTUROEDT-UHFFFAOYSA-N
XLogP4.56
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole 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

2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylethyl)piperidine;hydrobromide
CID 54603548
2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane
CID 116638601
4-[[(2S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-2-yl]methyl]morpholine
CID 97158896
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzonitrile
CID 83055995
[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
3-(3,4-dimethoxyphenyl)-5-[(2-ethylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 51223514
1-[(2R)-2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]propan-1-one
CID 95158836
3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86959280
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 83046047
(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
CID 99951624
3-[2-[(2R)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-2-yl]ethyl]phenol
CID 164641718
2-methoxy-4-[[2-[2-(methylamino)ethyl]piperidin-1-yl]methyl]benzonitrile
CID 106792788

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The IUPAC name of 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole (CID 86902013) is 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The canonical SMILES for 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is COc1ccc(CCC2CCCCN2Cc2noc3c2CCCC3)cc1OC.
What is the InChIKey of 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
The InChIKey is CHFWDHBTUROEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-26-22-13-11-17(15-23(22)27-2)10-12-18-7-5-6-14-25(18)16-20-19-8-3-4-9-21(19)28-24-20/h11,13,15,18H,3-10,12,14,16H2,1-2H3.
What are the key properties of 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole?
3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole has a molecular weight of 384.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-1-yl]methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole is sourced from PubChem (CID 86902013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).