N-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C26H33N3O3 — CID 50847853

IUPACN-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCCOc1ccccc1CNC(=O)CN1CCc2ccccc2C1C(=O)N1CCCCC1
InChIInChI=1S/C26H33N3O3/c1-2-32-23-13-7-5-11-21(23)18-27-24(30)19-29-17-14-20-10-4-6-12-22(20)25(29)26(31)28-15-8-3-9-16-28/h4-7,10-13,25H,2-3,8-9,14-19H2,1H3,(H,27,30)
InChIKeyDRUOUBIEGFPIFU-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.31
Rot. Bonds7

About N-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 50847853) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID50847853
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC NameN-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCCOc1ccccc1CNC(=O)CN1CCc2ccccc2C1C(=O)N1CCCCC1
InChIInChI=1S/C26H33N3O3/c1-2-32-23-13-7-5-11-21(23)18-27-24(30)19-29-17-14-20-10-4-6-12-22(20)25(29)26(31)28-15-8-3-9-16-28/h4-7,10-13,25H,2-3,8-9,14-19H2,1H3,(H,27,30)
InChIKeyDRUOUBIEGFPIFU-UHFFFAOYSA-N
XLogP3.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 50847853) is N-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is CCOc1ccccc1CNC(=O)CN1CCc2ccccc2C1C(=O)N1CCCCC1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is DRUOUBIEGFPIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-2-32-23-13-7-5-11-21(23)18-27-24(30)19-29-17-14-20-10-4-6-12-22(20)25(29)26(31)28-15-8-3-9-16-28/h4-7,10-13,25H,2-3,8-9,14-19H2,1H3,(H,27,30).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 435.57 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-2-[1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 50847853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).