N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide

C18H18N2O3 — CID 112509749

IUPACN-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
SMILESO=C(CC1NCCc2ccccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O3/c21-18(20-13-5-6-16-17(9-13)23-11-22-16)10-15-14-4-2-1-3-12(14)7-8-19-15/h1-6,9,15,19H,7-8,10-11H2,(H,20,21)
InChIKeyGXGJXQXBRHUILX-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.63
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide

N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide (PubChem CID 112509749) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
PubChem CID112509749
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
SMILESO=C(CC1NCCc2ccccc21)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C18H18N2O3/c21-18(20-13-5-6-16-17(9-13)23-11-22-16)10-15-14-4-2-1-3-12(14)7-8-19-15/h1-6,9,15,19H,7-8,10-11H2,(H,20,21)
InChIKeyGXGJXQXBRHUILX-UHFFFAOYSA-N
XLogP2.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509722
N-(4-ethoxyphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 112509751
N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 729929
N-(2-chlorophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 5100540
2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CID 2733683
2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 127347117
N-(1,3-benzodioxol-5-yl)-3-[cyclopropyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]propanamide
CID 56525663
N-(1,3-benzodioxol-5-yl)-2-[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]acetamide
CID 95996099
N-(1,3-benzodioxol-5-yl)-2-cyclohexylacetamide
CID 1072428
N-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 82584264
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2594208
N-(1,3-benzodioxol-5-yl)-2-[[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]acetyl]amino]benzamide
CID 36677817

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide (CID 112509749) is N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide is O=C(CC1NCCc2ccccc21)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide?
The InChIKey is GXGJXQXBRHUILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-18(20-13-5-6-16-17(9-13)23-11-22-16)10-15-14-4-2-1-3-12(14)7-8-19-15/h1-6,9,15,19H,7-8,10-11H2,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide?
N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide has a molecular weight of 310.35 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide is sourced from PubChem (CID 112509749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).