N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

C18H18N2O3 — CID 82171878

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)CNCC2
InChIInChI=1S/C18H18N2O3/c21-18(14-3-2-13-5-6-19-10-15(13)8-14)20-9-12-1-4-16-17(7-12)23-11-22-16/h1-4,7-8,19H,5-6,9-11H2,(H,20,21)
InChIKeyCYAJNJRORKZAGS-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.99
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (PubChem CID 82171878) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
PubChem CID82171878
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)CNCC2
InChIInChI=1S/C18H18N2O3/c21-18(14-3-2-13-5-6-19-10-15(13)8-14)20-9-12-1-4-16-17(7-12)23-11-22-16/h1-4,7-8,19H,5-6,9-11H2,(H,20,21)
InChIKeyCYAJNJRORKZAGS-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27761306
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethoxybenzamide
CID 670515
N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
3-N,5-N-bis(1,3-benzodioxol-5-ylmethyl)pyridine-3,5-dicarboxamide
CID 69355147
N-(1,3-benzodioxol-5-ylmethyl)pyridine-4-carboxamide
CID 2089022

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (CID 82171878) is N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)CNCC2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The InChIKey is CYAJNJRORKZAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-18(14-3-2-13-5-6-19-10-15(13)8-14)20-9-12-1-4-16-17(7-12)23-11-22-16/h1-4,7-8,19H,5-6,9-11H2,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide has a molecular weight of 310.35 g/mol, XLogP of 1.99, 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-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is sourced from PubChem (CID 82171878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).