2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine

C22H37N3O — CID 118163190

IUPAC2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine
SMILESCCCCC1Cc2ccccc2C(OCCN(C)CN2CCCCC2)N1
InChIInChI=1S/C22H37N3O/c1-3-4-11-20-17-19-10-6-7-12-21(19)22(23-20)26-16-15-24(2)18-25-13-8-5-9-14-25/h6-7,10,12,20,22-23H,3-5,8-9,11,13-18H2,1-2H3
InChIKeyXYEPUXFCMBOKHU-UHFFFAOYSA-N
MW359.56 g/mol
LogP3.78
Rot. Bonds9

About 2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine

2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine (PubChem CID 118163190) has the molecular formula C22H37N3O and a molecular weight of 359.56 g/mol. Its IUPAC name is 2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine
PubChem CID118163190
Molecular FormulaC22H37N3O
Molecular Weight359.56 g/mol
Exact Mass359.29
IUPAC Name2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine
SMILESCCCCC1Cc2ccccc2C(OCCN(C)CN2CCCCC2)N1
InChIInChI=1S/C22H37N3O/c1-3-4-11-20-17-19-10-6-7-12-21(19)22(23-20)26-16-15-24(2)18-25-13-8-5-9-14-25/h6-7,10,12,20,22-23H,3-5,8-9,11,13-18H2,1-2H3
InChIKeyXYEPUXFCMBOKHU-UHFFFAOYSA-N
XLogP3.78
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine?
The IUPAC name of 2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine (CID 118163190) is 2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine.
What is the SMILES notation for 2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine?
The canonical SMILES for 2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine is CCCCC1Cc2ccccc2C(OCCN(C)CN2CCCCC2)N1.
What is the InChIKey of 2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine?
The InChIKey is XYEPUXFCMBOKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O/c1-3-4-11-20-17-19-10-6-7-12-21(19)22(23-20)26-16-15-24(2)18-25-13-8-5-9-14-25/h6-7,10,12,20,22-23H,3-5,8-9,11,13-18H2,1-2H3.
What are the key properties of 2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine?
2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine has a molecular weight of 359.56 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butyl-1,2,3,4-tetrahydroisoquinolin-1-yl)oxy]-N-methyl-N-(piperidin-1-ylmethyl)ethanamine is sourced from PubChem (CID 118163190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).