N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H26N2O3 — CID 42957081

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCC(CNC(=O)c1ccc2c(c1)OCCO2)N1CCc2ccccc2C1
InChIInChI=1S/C22H26N2O3/c1-2-19(24-10-9-16-5-3-4-6-18(16)15-24)14-23-22(25)17-7-8-20-21(13-17)27-12-11-26-20/h3-8,13,19H,2,9-12,14-15H2,1H3,(H,23,25)
InChIKeyKXMPFSUIMYRDLL-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.02
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 42957081) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID42957081
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCC(CNC(=O)c1ccc2c(c1)OCCO2)N1CCc2ccccc2C1
InChIInChI=1S/C22H26N2O3/c1-2-19(24-10-9-16-5-3-4-6-18(16)15-24)14-23-22(25)17-7-8-20-21(13-17)27-12-11-26-20/h3-8,13,19H,2,9-12,14-15H2,1H3,(H,23,25)
InChIKeyKXMPFSUIMYRDLL-UHFFFAOYSA-N
XLogP3.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Related Compounds

4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide
CID 55610871
5-bromo-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyridine-3-carboxamide
CID 39669777
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7526083
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7526085
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55610726
N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,4-difluorobenzamide
CID 37184370
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 46414341
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methylfuran-3-carboxamide
CID 46414258
tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate
CID 46414327
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-methoxybenzamide
CID 39669627
2-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]acetamide
CID 55610713
1-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-[(2R)-2-hydroxypropyl]urea
CID 100655568

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 42957081) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCC(CNC(=O)c1ccc2c(c1)OCCO2)N1CCc2ccccc2C1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is KXMPFSUIMYRDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-19(24-10-9-16-5-3-4-6-18(16)15-24)14-23-22(25)17-7-8-20-21(13-17)27-12-11-26-20/h3-8,13,19H,2,9-12,14-15H2,1H3,(H,23,25).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 366.46 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 42957081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).