2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide

C21H24N2O4 — CID 123282403

IUPAC2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O4/c24-18(13-23-8-7-16-3-1-2-4-17(16)12-23)11-22-21(25)10-15-5-6-19-20(9-15)27-14-26-19/h1-6,9,18,24H,7-8,10-14H2,(H,22,25)
InChIKeyNKPFIMUMBFAUIN-UHFFFAOYSA-N
MW368.43 g/mol
LogP1.49
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide

2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide (PubChem CID 123282403) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
PubChem CID123282403
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide
SMILESO=C(Cc1ccc2c(c1)OCO2)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O4/c24-18(13-23-8-7-16-3-1-2-4-17(16)12-23)11-22-21(25)10-15-5-6-19-20(9-15)27-14-26-19/h1-6,9,18,24H,7-8,10-14H2,(H,22,25)
InChIKeyNKPFIMUMBFAUIN-UHFFFAOYSA-N
XLogP1.49
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide
CID 166221642
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]urea
CID 51961727
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
1-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111367922
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,2-oxazole-3-carboxamide
CID 97237895
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
potassium [6-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]pyrimidin-4-yl]azanide
CID 156884819

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide (CID 123282403) is 2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide is O=C(Cc1ccc2c(c1)OCO2)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide?
The InChIKey is NKPFIMUMBFAUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-18(13-23-8-7-16-3-1-2-4-17(16)12-23)11-22-21(25)10-15-5-6-19-20(9-15)27-14-26-19/h1-6,9,18,24H,7-8,10-14H2,(H,22,25).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide?
2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide has a molecular weight of 368.43 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]acetamide is sourced from PubChem (CID 123282403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).