2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide

C19H22N2O3 — CID 75404810

IUPAC2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3/c1-20(2)16-7-4-14(5-8-16)12-21(3)19(22)11-15-6-9-17-18(10-15)24-13-23-17/h4-10H,11-13H2,1-3H3
InChIKeyROQDVEXAEYMMMX-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.68
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide

2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide (PubChem CID 75404810) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
PubChem CID75404810
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H22N2O3/c1-20(2)16-7-4-14(5-8-16)12-21(3)19(22)11-15-6-9-17-18(10-15)24-13-23-17/h4-10H,11-13H2,1-3H3
InChIKeyROQDVEXAEYMMMX-UHFFFAOYSA-N
XLogP2.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
3-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 31988959
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dichlorophenyl)-N-methylacetamide
CID 27863700
2-(1,3-benzodioxol-5-yl)-N',N'-dimethylacetohydrazide
CID 116847425
N-(3-amino-2,2-dimethylpropyl)-2-(1,3-benzodioxol-5-yl)-N-methylacetamide
CID 119654330
1,3-benzodioxol-5-ylmethyl 4-(dimethylamino)benzoate
CID 6459912
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]acetic acid
CID 82486581
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-N-methylacetamide
CID 78800834

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide (CID 75404810) is 2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide is CN(Cc1ccc(N(C)C)cc1)C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?
The InChIKey is ROQDVEXAEYMMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-20(2)16-7-4-14(5-8-16)12-21(3)19(22)11-15-6-9-17-18(10-15)24-13-23-17/h4-10H,11-13H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide?
2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide has a molecular weight of 326.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide is sourced from PubChem (CID 75404810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).