N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide

C25H33N3O2 — CID 20585899

IUPACN-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide
SMILESCN1CCc2ccc(OCC3CCN(CC(=O)NCc4ccccc4)CC3)cc2C1
InChIInChI=1S/C25H33N3O2/c1-27-12-11-22-7-8-24(15-23(22)17-27)30-19-21-9-13-28(14-10-21)18-25(29)26-16-20-5-3-2-4-6-20/h2-8,15,21H,9-14,16-19H2,1H3,(H,26,29)
InChIKeyBVKRDVCCAKEYLJ-UHFFFAOYSA-N
MW407.56 g/mol
LogP3.08
Rot. Bonds7

About N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide

N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide (PubChem CID 20585899) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide
PubChem CID20585899
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC NameN-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide
SMILESCN1CCc2ccc(OCC3CCN(CC(=O)NCc4ccccc4)CC3)cc2C1
InChIInChI=1S/C25H33N3O2/c1-27-12-11-22-7-8-24(15-23(22)17-27)30-19-21-9-13-28(14-10-21)18-25(29)26-16-20-5-3-2-4-6-20/h2-8,15,21H,9-14,16-19H2,1H3,(H,26,29)
InChIKeyBVKRDVCCAKEYLJ-UHFFFAOYSA-N
XLogP3.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide (CID 20585899) is N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide is CN1CCc2ccc(OCC3CCN(CC(=O)NCc4ccccc4)CC3)cc2C1.
What is the InChIKey of N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide?
The InChIKey is BVKRDVCCAKEYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-27-12-11-22-7-8-24(15-23(22)17-27)30-19-21-9-13-28(14-10-21)18-25(29)26-16-20-5-3-2-4-6-20/h2-8,15,21H,9-14,16-19H2,1H3,(H,26,29).
What are the key properties of N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide?
N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide has a molecular weight of 407.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 20585899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).