2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide

C18H17N3O3 — CID 8745698

IUPAC2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(C#N)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O3/c1-21(10-14-5-6-16-17(8-14)24-12-23-16)11-18(22)20-15-4-2-3-13(7-15)9-19/h2-8H,10-12H2,1H3,(H,20,22)
InChIKeyIPIUXGYTVOKCSZ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.36
Rot. Bonds5

About 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide

2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide (PubChem CID 8745698) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide
PubChem CID8745698
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide
SMILESCN(CC(=O)Nc1cccc(C#N)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H17N3O3/c1-21(10-14-5-6-16-17(8-14)24-12-23-16)11-18(22)20-15-4-2-3-13(7-15)9-19/h2-8H,10-12H2,1H3,(H,20,22)
InChIKeyIPIUXGYTVOKCSZ-UHFFFAOYSA-N
XLogP2.36
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)propanamide
CID 8747232
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-phenylacetamide
CID 31380025
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 8747426
N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide
CID 8746036
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(4-phenoxyphenyl)acetamide
CID 8746165
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(3-methoxyphenyl)acetamide
CID 31379931
2-[(4-cyanophenyl)methyl-methylamino]-N-(3-methylphenyl)acetamide
CID 86931145
2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253306
N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid
CID 17401843
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108976489
N-(4-chlorophenyl)-2-[(3-cyanophenyl)methyl-methylamino]acetamide;oxalic acid
CID 17401819
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-benzylphenyl)acetamide
CID 8746784

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide (CID 8745698) is 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide is CN(CC(=O)Nc1cccc(C#N)c1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide?
The InChIKey is IPIUXGYTVOKCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-21(10-14-5-6-16-17(8-14)24-12-23-16)11-18(22)20-15-4-2-3-13(7-15)9-19/h2-8H,10-12H2,1H3,(H,20,22).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide?
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide has a molecular weight of 323.35 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide is sourced from PubChem (CID 8745698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).