N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide

C13H18N2O3 — CID 60685568

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
SMILESCCNCC(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-3-14-7-13(16)15(2)8-10-4-5-11-12(6-10)18-9-17-11/h4-6,14H,3,7-9H2,1-2H3
InChIKeyNEFQXYVQMYLGKO-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.98
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide (PubChem CID 60685568) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
PubChem CID60685568
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
SMILESCCNCC(=O)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-3-14-7-13(16)15(2)8-10-4-5-11-12(6-10)18-9-17-11/h4-6,14H,3,7-9H2,1-2H3
InChIKeyNEFQXYVQMYLGKO-UHFFFAOYSA-N
XLogP0.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2-(prop-2-ynylamino)acetamide
CID 78915097
N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylmethylamino)-N-methylacetamide;hydrochloride
CID 119690320
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-N-methylacetamide
CID 78800834
N-(1,3-benzodioxol-5-yl)-2-(ethylamino)-N-methylacetamide
CID 115157761
N-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-oxoethyl]-2-chlorobenzamide
CID 30510147
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
2-(1,3-benzodioxol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]-N-methylacetamide
CID 75404810
N-[(3,4-dimethoxyphenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 60641112
N-(1,3-benzodioxol-5-ylmethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 62847623
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpentanamide;hydrochloride
CID 120559274
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119133242

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide (CID 60685568) is N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide is CCNCC(=O)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide?
The InChIKey is NEFQXYVQMYLGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-14-7-13(16)15(2)8-10-4-5-11-12(6-10)18-9-17-11/h4-6,14H,3,7-9H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide has a molecular weight of 250.30 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide is sourced from PubChem (CID 60685568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).